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.

Comparison of the Calculations Results of Heat Exchange Between a Single-Family Building and the Ground Obtained with the Quasi-Stationary and 3-D Transient Models. Part 2: Intermittent and Reduced Heating Mode

NASA Astrophysics Data System (ADS)

Staszczuk, Anna

2017-03-01

The paper provides comparative results of calculations of heat exchange between ground and typical residential buildings using simplified (quasi-stationary) and more accurate (transient, three-dimensional) methods. Such characteristics as building's geometry, basement hollow and construction of ground touching assemblies were considered including intermittent and reduced heating mode. The calculations with simplified methods were conducted in accordance with currently valid norm: PN-EN ISO 13370:2008. Thermal performance of buildings. Heat transfer via the ground. Calculation methods. Comparative estimates concerning transient, 3-D, heat flow were performed with computer software WUFI®plus. The differences of heat exchange obtained using more exact and simplified methods have been specified as a result of the analysis.

Comparing Ultraviolet Spectra Against Calculations: First Results

NASA Technical Reports Server (NTRS)

Peterson, Ruth C.

2003-01-01

The five-year goal of this effort is to calculate high fidelity mid-UV spectra for individual stars and stellar systems for a wide range of ages, abundances, and abundance ratios. In this first year, the emphasis was placed on revising the list of atomic line parameters used to calculate mid-UV spectra. First, new identifications of atomic lines and measurements of their transition probabilities were obtained for lines of the first and second ionization stages of iron-peak elements. Second, observed mid-UV and optical spectra for standard stars were re-analyzed and compared to new calculations, to refine the determination of transition probabilities and to estimate the identity of lines still missing from the laboratory lists. As evidenced by the figures, a dramatic improvement has resulted in the reproduction of the spectra of standard stars by the calculations.

New Equations for Calculating Principal and Fine-Structure Atomic Spectra for Single and Multi-Electron Atoms

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

Surdoval, Wayne A.; Berry, David A.; Shultz, Travis R.

A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation andmore » its relationship to the new equations are presented.« less

Pretest 3-D finite element modeling of the wedge pillar portion of the WIPP (Waste Isolation Pilot Plant) Geomechanical Evaluation (Room G) in situ experiment. [Waste Isolation Pilot Plant

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

Preece, D.S.

Pretest 3-D finite element calculations have been performed on the wedge pillar portion of the WIPP Geomechanical Evaluation Experiment. The wedge pillar separates two drifts that intersect at an angle of 7.5/sup 0/. Purpose of the experiment is to provide data on the creep behavior of the wedge and progressive failure at the tip. The first set of calculations utilized a symmetry plane on the center-line of the wedge which allowed treatment of the entire configuration by modeling half of the geometry. Two 3-D calculations in this first set were performed with different drift widths to study the influence ofmore » drift size on closure and maximum stress. A cross-section perpendicular to the wedge was also analyzed with 2-D finite element models and the results compared to the 3-D results. In another set of 3-D calculations both drifts were modeled but with less distance between the drifts and the outer boundaries. Results of these calculations are compared with results from the other calculations to better understand the influence of boundary conditions.« less

An Evaluation of Aircraft Emissions Inventory Methodology by Comparisons with Reported Airline Data

NASA Technical Reports Server (NTRS)

Daggett, D. L.; Sutkus, D. J.; DuBois, D. P.; Baughcum, S. L.

1999-01-01

This report provides results of work done to evaluate the calculation methodology used in generating aircraft emissions inventories. Results from the inventory calculation methodology are compared to actual fuel consumption data. Results are also presented that show the sensitivity of calculated emissions to aircraft payload factors. Comparisons of departures made, ground track miles flown and total fuel consumed by selected air carriers were made between U.S. Dept. of Transportation (DOT) Form 41 data reported for 1992 and results of simplified aircraft emissions inventory calculations. These comparisons provide an indication of the magnitude of error that may be present in aircraft emissions inventories. To determine some of the factors responsible for the errors quantified in the DOT Form 41 analysis, a comparative study of in-flight fuel flow data for a specific operator's 747-400 fleet was conducted. Fuel consumption differences between the studied aircraft and the inventory calculation results may be attributable to several factors. Among these are longer flight times, greater actual aircraft weight and performance deterioration effects for the in-service aircraft. Results of a parametric study on the variation in fuel use and NOx emissions as a function of aircraft payload for different aircraft types are also presented.

A modal approach to the prediction of the sound reduction index

NASA Astrophysics Data System (ADS)

Tisseyre, Alain; Courné, Cécile; Buzzy, Thomas; Moulinier, André

2003-04-01

The calculation of the sound reduction index in modal analysis is presented in a general way; different possible approaches are described. These calculations are done in two steps: a vibratory study to determine the transverse displacement of the plate and a study of radiation. The specificity of orthotropic plates is presented. This study led to programming a calculation algorithm. Initial hypotheses are indicated, as well as results obtained for various plates or partitions. Modal analysis calculation results are then compared to the Cremer-Sewell approach results.

Numerical calculation of aerodynamics wind turbine blade S809 airfoil and comparison of theoretical calculations with experimental measurements and confirming with NREL data

NASA Astrophysics Data System (ADS)

Sogukpinar, Haci; Bozkurt, Ismail

2018-02-01

Aerodynamic performance of the airfoil plays the most important role to obtain economically maximum efficiency from a wind turbine. Therefore airfoil should have an ideal aerodynamic shape. In this study, aerodynamic simulation of S809 airfoil is conducted and obtained result compared with previously made NASA experimental result and NREL theoretical data. At first, Lift coefficient, lift to drag ratio and pressure coefficient around S809 airfoil are calculated with SST turbulence model, and are compared with experimental and other theoretical data to correlate simulation correctness of the computational approaches. And result indicates good correlation with both experimental and theoretical data. This calculation point out that as the increasing relative velocity, lift to drag ratio increases. Lift to drag ratio attain maximum at the angle around 6 degree and after that starts to decrease again. Comparison shows that CFD code used in this calculation can predict aerodynamic properties of airfoil.

KLL dielectronic recombination resonant strengths of He-like up to O-like xenon ions

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

Yao, K.; Geng, Z.; Xiao, J.

2010-02-15

In this work, the KLL dielectronic recombination (DR) resonant strengths of He- through to O-like Xe ions were studied, both through experiment and calculation. The experiments were done using a fast electron beam-energy scanning technique at the Shanghai electron beam ion trap. The calculations were done by using the flexible atomic code (FAC), in which the relativistic configuration interaction (RCI) method was employed. For the total resonant strengths, the present experimental and theoretical results for He-, Be-, B-, C-, N-, and O-like Xe ions agree within experimental uncertainties (about 9%). But the experimental result for Li-like Xe is 14% highermore » than the calculation. The present FAC calculations of the total DR strengths were compared with the available previous calculations, using RCI or multiconfiguration Dirac-Fock (MCDF) methods, and the agreement was very good. In this work, some intermediate-state resolved KLL DR strengths were also obtained and compared with theoretical results, and more discrepancies were revealed.« less

Ab initio calculations for the elastic properties of magnesium under pressure

NASA Astrophysics Data System (ADS)

Sin'Ko, G. V.; Smirnov, N. A.

2009-09-01

Results of ab initio calculations of the elastic constants for the hcp, bcc, double hcp (dhcp), and fcc magnesium in a wide range of pressures are presented. The calculated elastic constants are compared with available experimental and theoretical data. We discuss the effect of the electron topological transition that occurs when the hcp structure is compressed on results of calculations and consider possibility of observing the hcp→dhcp transition on the magnesium Hugoniot.

SU-E-T-554: Monte Carlo Calculation of Source Terms and Attenuation Lengths for Neutrons Produced by 50–200 MeV Protons On Brass

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

Ramos-Mendez, J; Faddegon, B; Paganetti, H

2015-06-15

Purpose: We used TOPAS (TOPAS wraps and extends Geant4 for medical physicists) to compare Geant4 physics models with published data for neutron shielding calculations. Subsequently, we calculated the source terms and attenuation lengths (shielding data) of the total ambient dose equivalent (TADE) in concrete for neutrons produced by protons in brass. Methods: Stage1: The Bertini and Binary nuclear models available in Geant4 were compared with published attenuation at depth of the TADE in concrete and iron. Stage2: Shielding data of the TADE in concrete was calculated for 50– 200 MeV proton beams on brass. Stage3: Shielding data from Stage2 wasmore » extrapolated for 235 MeV proton beams. This data was used in a point-line-source analytical model to calculate the ambient dose per unit therapeutic dose at two locations inside one treatment room at the Francis H Burr Proton Therapy Center. Finally, we compared these results with experimental data and full TOPAS simulations. Results: At larger angles (∼130o) the TADE in concrete calculated with the Bertini model was about 9 times larger than that calculated with the Binary model. The attenuation length in concrete calculated with the Binary model agreed with published data within 7%±0.4% (statistical uncertainty) for the deepest regions and 5%±0.1% for shallower regions. For iron the agreement was within 3%±0.1%. The ambient dose per therapeutic dose calculated with the Binary model, relative to the experimental data, was a ratio of 0.93±0.16 and 1.23±0.24 for two locations. The analytical model overestimated the dose by four orders of magnitude. These differences are attributed to the complexity of the geometry. Conclusion: The Binary and Bertini models gave comparable results, with the Binary model giving the best agreement with published data at large angle. Shielding data we calculated using the Binary model is useful for fast shielding calculations with other analytical models. This work was supported by National Cancer Institute Grant R01CA140735.« less

Effect of exact Coulomb-exchange calculations on band-head spectra of odd-proton nuclei

NASA Astrophysics Data System (ADS)

Koh, Meng-Hock; Nurhafiza, Mohamad Nor

2017-10-01

Previous calculations of band-head energy spectra of odd-mass heavy nuclei in the Hartree-Fock-plus-Bardeen-Cooper-Schrieffer (HF-BCS) framework showed that the agreement with data is better for odd-neutron as compared to odd-proton nuclei. The reason for a poorer agreement with data for the latter have been ascribed to the possible usage of the Slater approximation in calculating the Coulomb-exchange term. In this work, we report the effect of exact Coulomb-exchange calculations on band-head energy spectra of two odd-proton nuclei (namely 237Np and 241Am) as compared to the results obtained using the Slater approximation. We performed self-consistent blocking calculations while taking the breaking of time-reversal symmetry at the mean-field level into account due to the unpaired nucleon. The SkM* and SIII parametrizations of the Skyrme interaction have been employed to approximate the effective nucleon-nucleon interaction while a seniority force is used for the pairing channel. Contrary to what was expected, our preliminary results show no improvement on the band-head spectra as compared to data when the Coulomb-exchange term is calculated exactly.

Improved accuracy of intraocular lens power calculation with the Zeiss IOLMaster.

PubMed

Olsen, Thomas

2007-02-01

This study aimed to demonstrate how the level of accuracy in intraocular lens (IOL) power calculation can be improved with optical biometry using partial optical coherence interferometry (PCI) (Zeiss IOLMaster) and current anterior chamber depth (ACD) prediction algorithms. Intraocular lens power in 461 consecutive cataract operations was calculated using both PCI and ultrasound and the accuracy of the results of each technique were compared. To illustrate the importance of ACD prediction per se, predictions were calculated using both a recently published 5-variable method and the Haigis 2-variable method and the results compared. All calculations were optimized in retrospect to account for systematic errors, including IOL constants and other off-set errors. The average absolute IOL prediction error (observed minus expected refraction) was 0.65 dioptres with ultrasound and 0.43 D with PCI using the 5-variable ACD prediction method (p < 0.00001). The number of predictions within +/- 0.5 D, +/- 1.0 D and +/- 2.0 D of the expected outcome was 62.5%, 92.4% and 99.9% with PCI, compared with 45.5%, 77.3% and 98.4% with ultrasound, respectively (p < 0.00001). The 2-variable ACD method resulted in an average error in PCI predictions of 0.46 D, which was significantly higher than the error in the 5-variable method (p < 0.001). The accuracy of IOL power calculation can be significantly improved using calibrated axial length readings obtained with PCI and modern IOL power calculation formulas incorporating the latest generation ACD prediction algorithms.

An Experimental and Theoretical Study of Nitrogen-Broadened Acetylene Lines

NASA Technical Reports Server (NTRS)

Thibault, Franck; Martinez, Raul Z.; Bermejo, Dionisio; Ivanov, Sergey V.; Buzykin, Oleg G.; Ma, Qiancheng

2014-01-01

We present experimental nitrogen-broadening coefficients derived from Voigt profiles of isotropic Raman Q-lines measured in the 2 band of acetylene (C2H2) at 150 K and 298 K, and compare them to theoretical values obtained through calculations that were carried out specifically for this work. Namely, full classical calculations based on Gordon's approach, two kinds of semi-classical calculations based on Robert Bonamy method as well as full quantum dynamical calculations were performed. All the computations employed exactly the same ab initio potential energy surface for the C2H2N2 system which is, to our knowledge, the most realistic, accurate and up-to-date one. The resulting calculated collisional half-widths are in good agreement with the experimental ones only for the full classical and quantum dynamical methods. In addition, we have performed similar calculations for IR absorption lines and compared the results to bibliographic values. Results obtained with the full classical method are again in good agreement with the available room temperature experimental data. The quantum dynamical close-coupling calculations are too time consuming to provide a complete set of values and therefore have been performed only for the R(0) line of C2H2. The broadening coefficient obtained for this line at 173 K and 297 K also compares quite well with the available experimental data. The traditional Robert Bonamy semi-classical formalism, however, strongly overestimates the values of half-width for both Qand R-lines. The refined semi-classical Robert Bonamy method, first proposed for the calculations of pressure broadening coefficients of isotropic Raman lines, is also used for IR lines. By using this improved model that takes into account effects from line coupling, the calculated semi-classical widths are significantly reduced and closer to the measured ones.

Simulation of Impact on a Ductile Polymer Plate

NASA Technical Reports Server (NTRS)

Cremona, Rebecca L.; Hinkley, Jeffrey A.

2005-01-01

Explicit finite element calculations were used to visualize the deformation and temperature rise in an elastic-plastic plate impacted by a rigid projectile. Results were compared to results of experiments involving ballistic penetration of a "self-healing" thermoplastic. The calculated temperature rise agreed well with the experimental observation, but the total energy absorbed in the penetration event was underestimated in the calculation, which neglected friction.

Semi-NLO production of Higgs bosons in the framework of kt-factorization using KMR unintegrated parton distributions

NASA Astrophysics Data System (ADS)

Modarres, M.; Masouminia, M. R.; Aminzadeh Nik, R.; Hosseinkhani, H.; Olanj, N.

2018-01-01

The cross-section for the production of the Standard Model Higgs boson has been calculated using a mixture of LO and NLO partonic diagrams and the unintegrated parton distribution functions (UPDF) of the Kimber-Martin-Ryskin (KMR) from the kt-factorization framework. The UPDF are prepared using the phenomenological libraries of Martin-Motylinski-Harland Lang-Thorne (MMHT 2014). The results are compared against the existing experimental data from the CMS and the ATLAS collaborations and available pQCD calculation. It is shown that, while the present calculation is in agreement with the experimental data, it is comparable with the pQCD results. It is also concluded that the K-factor approximation is comparable with the semi-NLOkt-factorization predictions.

Calculation of Dynamic Loads Due to Random Vibration Environments in Rocket Engine Systems

NASA Technical Reports Server (NTRS)

Christensen, Eric R.; Brown, Andrew M.; Frady, Greg P.

2007-01-01

An important part of rocket engine design is the calculation of random dynamic loads resulting from internal engine "self-induced" sources. These loads are random in nature and can greatly influence the weight of many engine components. Several methodologies for calculating random loads are discussed and then compared to test results using a dynamic testbed consisting of a 60K thrust engine. The engine was tested in a free-free condition with known random force inputs from shakers attached to three locations near the main noise sources on the engine. Accelerations and strains were measured at several critical locations on the engines and then compared to the analytical results using two different random response methodologies.

Interpretation of the silver L X-ray spectrum

NASA Technical Reports Server (NTRS)

Chen, M. H.; Crasemann, B.; Aoyagi, M.; Mark, H.

1977-01-01

Silver L X-ray energies were calculated using theoretical binding energies from relaxed orbital relativistic Hartree-Fock-Slater calculations. Theoretical X-ray energies are compared with experimental results.

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.

Multiplicity distributions of gluon and quark jets and tests of QCD analytic predictions

NASA Astrophysics Data System (ADS)

OPAL Collaboration; Ackerstaff, K.; et al.

Gluon jets are identified in e+e^- hadronic annihilation events by tagging two quark jets in the same hemisphere of an event. The gluon jet is defined inclusively as all the particles in the opposite hemisphere. Gluon jets defined in this manner have a close correspondence to gluon jets as they are defined for analytic calculations, and are almost independent of a jet finding algorithm. The charged particle multiplicity distribution of the gluon jets is presented, and is analyzed for its mean, dispersion, skew, and curtosis values, and for its factorial and cumulant moments. The results are compared to the analogous results found for a sample of light quark (uds) jets, also defined inclusively. We observe differences between the mean, skew and curtosis values of gluon and quark jets, but not between their dispersions. The cumulant moment results are compared to the predictions of QCD analytic calculations. A calculation which includes next-to-next-to-leading order corrections and energy conservation is observed to provide a much improved description of the data compared to a next-to-leading order calculation without energy conservation. There is agreement between the data and calculations for the ratios of the cumulant moments between gluon and quark jets.

Comparison of carbon and biomass estimation methods for European forests

NASA Astrophysics Data System (ADS)

Neumann, Mathias; Mues, Volker; Harkonen, Sanna; Mura, Matteo; Bouriaud, Olivier; Lang, Mait; Achten, Wouter; Thivolle-Cazat, Alain; Bronisz, Karol; Merganicova, Katarina; Decuyper, Mathieu; Alberdi, Iciar; Astrup, Rasmus; Schadauer, Klemens; Hasenauer, Hubert

2015-04-01

National and international reporting systems as well as research, enterprises and political stakeholders require information on carbon stocks of forests. Terrestrial assessment systems like forest inventory data in combination with carbon calculation methods are often used for this purpose. To assess the effect of the calculation method used, a comparative analysis was done using the carbon calculation methods from 13 European countries and the research plots from ICP Forests (International Co-operative Programme on Assessment and Monitoring of Air Pollution Effects on Forests). These methods are applied for five European tree species (Fagus sylvatica L., Quercus robur L., Betula pendula Roth, Picea abies (L.) Karst. and Pinus sylvestris L.) using a standardized theoretical tree dataset to avoid biases due to data collection and sample design. The carbon calculation methods use allometric biomass and volume functions, carbon and biomass expansion factors or a combination thereof. The results of the analysis show a high variation in the results for total tree carbon as well as for carbon in the single tree compartments. The same pattern is found when comparing the respective volume estimates. This is consistent for all five tree species and the variation remains when the results are grouped according to the European forest regions. Possible explanations are differences in the sample material used for the biomass models, the model variables or differences in the definition of tree compartments. The analysed carbon calculation methods have a strong effect on the results both for single trees and forest stands. To avoid misinterpretation the calculation method has to be chosen carefully along with quality checks and the calculation method needs consideration especially in comparative studies to avoid biased and misleading conclusions.

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO2 by screened exchange

NASA Astrophysics Data System (ADS)

Gillen, Roland; Robertson, John

2011-07-01

We report density functional theory band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2, and CuCrO2. The use of the hybrid functional screened-exchange local density approximation (sX-LDA) leads to considerably improved electronic properties compared to standard LDA and generalized gradient approximation (GGA) approaches. We show that the resulting electronic band gaps compare well with experimental values and previous quasiparticle calculations, and show the correct trends with respect to the atomic number of the cation (Al, Ga, In). The resulting energetic depths of Cu d and O p levels and the valence-band widths are considerable improvements compared to LDA and GGA and are in good agreement with available x-ray photoelectron spectroscopy data. Lastly, we show the calculated imaginary part of the dielectric function for all four systems.

Analytical scheme calculations of angular momentum coupling and recoupling coefficients

NASA Astrophysics Data System (ADS)

Deveikis, A.; Kuznecovas, A.

2007-03-01

We investigate the Scheme programming language opportunities to analytically calculate the Clebsch-Gordan coefficients, Wigner 6j and 9j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The considered coefficients are calculated by a direct evaluation of the sum formulas. The calculation results for large values of quantum angular momenta were compared with analogous calculations with FORTRAN and Java programming languages.

Structural and vibrational spectroscopic analysis of anticancer drug mitotane using DFT method; a comparative study of its parent structure

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.

2015-04-01

A comprehensive screening of the density functional theoretical approach to structural analysis is presented in this section. DFT calculations using B3LYP/6-311++G(d,p) level of theory were found to yield results that are very comparable to experimental IR and Raman spectra. Computed geometrical parameters and harmonic vibrational wavenumbers of the fundamentals were found in satisfactory agreement with the experimental data and also its parent structure. The vibrational assignments of the normal modes were performed on the basis of the potential energy distribution (PED) calculations. It can be proven from the comparative results of mitotane and its parent structure Dichlorodiphenyldichloroethane (DDD), the intramolecular nonbonding interaction between (C1sbnd H19⋯Cl18) in the ortho position which is calculated 2.583 Å and the position of the substitution takeover the vibrational wavenumber to redshift of 47 cm-1. In addition, natural bond orbital (NBO) analysis has been performed for analyzing charge delocalization throughout the molecule. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity and charge delocalization has been analyzed. 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method and compared with published results.

The pressure and entropy of a unitary Fermi gas with particle-hole fluctuation

NASA Astrophysics Data System (ADS)

Gong, Hao; Ruan, Xiao-Xia; Zong, Hong-Shi

2018-01-01

We calculate the pressure and entropy of a unitary Fermi gas based on universal relations combined with our previous prediction of energy which was calculated within the framework of the non-self-consistent T-matrix approximation with particle-hole fluctuation. The resulting entropy and pressure are compared with the experimental data and the theoretical results without induced interaction. For entropy, we find good agreement between our results with particle-hole fluctuation and the experimental measurements reported by ENS group and MIT experiment. For pressure, our results suffer from a systematic upshift compared to MIT data.

Validation of NASCAP-2K Spacecraft-Environment Interactions Calculations

NASA Technical Reports Server (NTRS)

Davis, V. A.; Mandell, M. J.; Gardner, B. M.; Mikellides, I. G.; Neergaard, L. F.; Cooke, D. L.; Minor, J.

2004-01-01

The recently released Nascap-2k, version 2.0, three-dimensional computer code models interactions between spacecraft surfaces and low-earth-orbit, geosynchronous, auroral, and interplanetary plasma environments. It replaces the earlier three-dimensional spacecraft interactions codes NASCAP/GEO, NASCAP/LEO, POLAR, and DynaPAC. Nascap-2k has improved numeric techniques, a modern user interface, and a simple, interactive satellite surface definition module (Object ToolKit). We establish the accuracy of Nascap-2k both by comparing computed currents and potentials with analytic results and by comparing Nascap-2k results with published calculations using the earlier codes. Nascap-2k predicts Langmuir-Blodgett or Parker-Murphy current collection for a nearly spherical (100 surfaces) satellite in a short Debye length plasma depending on the absence or presence of a magnetic field. A low fidelity (in geometry and time) Nascap-2k geosynchronous charging calculation gives the same results as the corresponding low fidelity NASCAP/GEO calculation. A high fidelity calculation (using the Nascap-2k improved geometry and time stepping capabilities) gives higher potentials, which are more consistent with typical observations. Nascap-2k predicts the same current as a function of applied potential as was observed and calculated by NASCAP/LEO for the SPEAR I rocket with a bipolar sheath. A Nascap-2k DMSP charging calculation gives results similar to those obtained using POLAR and consistent with observation.

Calculated mammographic spectra confirmed with attenuation curves for molybdenum, rhodium, and tungsten targets.

PubMed

Blough, M M; Waggener, R G; Payne, W H; Terry, J A

1998-09-01

A model for calculating mammographic spectra independent of measured data and fitting parameters is presented. This model is based on first principles. Spectra were calculated using various target and filter combinations such as molybdenum/molybdenum, molybdenum/rhodium, rhodium/rhodium, and tungsten/aluminum. Once the spectra were calculated, attenuation curves were calculated and compared to measured attenuation curves. The attenuation curves were calculated and measured using aluminum alloy 1100 or high purity aluminum filtration. Percent differences were computed between the measured and calculated attenuation curves resulting in an average of 5.21% difference for tungsten/aluminum, 2.26% for molybdenum/molybdenum, 3.35% for rhodium/rhodium, and 3.18% for molybdenum/rhodium. Calculated spectra were also compared to measured spectra from the Food and Drug Administration [Fewell and Shuping, Handbook of Mammographic X-ray Spectra (U.S. Government Printing Office, Washington, D.C., 1979)] and a comparison will also be presented.

Comparative PV LCOE Calculator Documentation | Photovoltaic Research | NREL

Science.gov Websites

Comparative Photovoltaic (PV) Levelized Cost of Energy (LCOE) Calculator. Getting started This tool is and watch the LCOE values in the results section change immediately. Example: Cell cost reduction In the proposed section, drag the cell cost slider or type in the cell cost numeric input field to reduce

Shielding calculations and verifications for the new Radiation Instrument Calibration Facility at Los Alamos National Laboratory

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

George, G. L.; Olsher, R. H.; Seagraves, D. T.

2002-01-01

MCNP-4C1 was used to perform the shielding design for the new Central Health Physics Calibration Facility (CHPCF) at Los Alamos National Laboratory (LANL). The problem of shielding the facility was subdivided into three separate components: (1) Transmission; (2) Skyshine; and (3) Maze Streaming/ Transmission. When possible, actual measurements were taken to verify calculation results. The comparison of calculation versus measurement results shows excellent agreement for neutron calculations. For photon comparisons, calculations resulted in conservative estimates of the Effective Dose Equivalent (EDE) compared to measured results. This disagreement in the photon measurements versus calculations is most likely due to several conservativemore » assumptions regarding shield density and composition. For example, reinforcing steel bars (Rebar) in the concrete shield walls were not included in the shield model.« less

Calculation and measurement of 144Ce-144Pr β-spectrum

NASA Astrophysics Data System (ADS)

Atroschenko, V.; Kopeikin, V.; Litvinovich, E.; Lukyanchenko, L.; Machulin, I.; Skorokhvatov, M.; Titov, O.

2017-12-01

We calculate beta spectrum of Ce-Pr-144 taking into account several types of corrections. The result is compared with the experimental data obtained at NRC Kurchatov Institute. Using this comparison we estimate the reliability of theoretical calculations for electron and antineutrino spectra from beta decay.

Boundary-layer electron profiles for entry of a blunts slender body at high altitude

NASA Technical Reports Server (NTRS)

Evans, J. S.; Schexnayder, C. J., Jr.; Huber, P. W.

1973-01-01

New calculations of boundary-layer electron concentration profiles for entry of a blunt-nosed slender body into the earth's atmosphere are compared with previous calculations in which ambipolar diffusion was neglected. The old and new results agree in those flight regimes where ambipolar diffusion is unimportant, but large differences are noted in both peak electron concentration and profile shape at the higher altitudes, where diffusion effects are greatest. The new results are also compared with flight-measured profiles and with calculated profiles for a viscous-shock-layer theory which was recently reported in the literature. The boundary-layer results and the data agree in most respects. Differences which occur between predicted results and the data in the outer parts of the profile are discussed in terms of the effects of aerodynamic heating of the probes.

FP-LAPW calculations of equation of state and elastic properties of α and β phases of tungsten carbide at high pressure

NASA Astrophysics Data System (ADS)

Mishra, Vinayak; Chaturvedi, Shashank

2013-03-01

Tungsten carbide is used in high pressure devices therefore knowledge of its elastic properties and their pressure dependence is of utmost practical importance. In this paper we present first principles results of equation of state and elastic properties of α and β phases of tungsten carbide and compare our results with the available reported experimental results. These calculations have been performed using the FPLAPW method within the framework of density functional theory. Enthalpies of α and β phases of WC have been compared up to 350 GPa to investigate possibility of structural transformation. Density-dependent Grüneisen parameter has been deduced from P-V isotherm using the well-known Slater's formula. High pressure elastic constants of α and β phases of WC have been calculated by applying various distortions to the original crystal structure. The elastic properties such as bulk, shear and Young's moduli have been derived from the calculated elastic constants. Pressure-dependent longitudinal velocity, shear velocity, Debye temperature and melting temperature have been deduced from the elastic properties. These calculated properties are in good agreement with the available experimental results.

Filament winding cylinders. II - Validation of the process model

NASA Technical Reports Server (NTRS)

Calius, Emilio P.; Lee, Soo-Yong; Springer, George S.

1990-01-01

Analytical and experimental studies were performed to validate the model developed by Lee and Springer for simulating the manufacturing process of filament wound composite cylinders. First, results calculated by the Lee-Springer model were compared to results of the Calius-Springer thin cylinder model. Second, temperatures and strains calculated by the Lee-Springer model were compared to data. The data used in these comparisons were generated during the course of this investigation with cylinders made of Hercules IM-6G/HBRF-55 and Fiberite T-300/976 graphite-epoxy tows. Good agreement was found between the calculated and measured stresses and strains, indicating that the model is a useful representation of the winding and curing processes.

Implementation of different turbulence model to find proper model to estimate aerodynamic properties of airfoils

NASA Astrophysics Data System (ADS)

Sogukpinar, Haci; Bozkurt, Ismail

2018-02-01

In this paper, aerodynamic calculations of NACA 4 series airfoil of 0012 are performed by using Finite-Volume Method and obtained results are compared with experimental data to correlate the numerical accuracy of CFD approximation. Then other airfoils are simulated with k-ɛ, k-w Spalart-Allmaras and SST model. The governing equations are the Reynolds-Averaged-Navier-Stokes (RANS) equations. The performance of different airfoils (NACA 0008, 0009, 0010, 0012, 0015, 0018, 0021, 0024) at different angle of attack are investigated and compared with most used turbulence models for industrial applications. According to the results of the comparison of numerical calculations and experimental data, k-w and SST models are considered to be closest to experimental results for the calculation of the lift coefficient.

[Calculating Pearson residual in logistic regressions: a comparison between SPSS and SAS].

PubMed

Xu, Hao; Zhang, Tao; Li, Xiao-song; Liu, Yuan-yuan

2015-01-01

To compare the results of Pearson residual calculations in logistic regression models using SPSS and SAS. We reviewed Pearson residual calculation methods, and used two sets of data to test logistic models constructed by SPSS and STATA. One model contained a small number of covariates compared to the number of observed. The other contained a similar number of covariates as the number of observed. The two software packages produced similar Pearson residual estimates when the models contained a similar number of covariates as the number of observed, but the results differed when the number of observed was much greater than the number of covariates. The two software packages produce different results of Pearson residuals, especially when the models contain a small number of covariates. Further studies are warranted.

A Numerical Study of the Thermal Characteristics of an Air Cavity Formed by Window Sashes in a Double Window

NASA Astrophysics Data System (ADS)

Kang, Jae-sik; Oh, Eun-Joo; Bae, Min-Jung; Song, Doo-Sam

2017-12-01

Given that the Korean government is implementing what has been termed the energy standards and labelling program for windows, window companies will be required to assign window ratings based on the experimental results of their product. Because this has added to the cost and time required for laboratory tests by window companies, the simulation system for the thermal performance of windows has been prepared to compensate for time and cost burdens. In Korea, a simulator is usually used to calculate the thermal performance of a window through WINDOW/THERM, complying with ISO 15099. For a single window, the simulation results are similar to experimental results. A double window is also calculated using the same method, but the calculation results for this type of window are unreliable. ISO 15099 should not recommend the calculation of the thermal properties of an air cavity between window sashes in a double window. This causes a difference between simulation and experimental results pertaining to the thermal performance of a double window. In this paper, the thermal properties of air cavities between window sashes in a double window are analyzed through computational fluid dynamics (CFD) simulations with the results compared to calculation results certified by ISO 15099. The surface temperature of the air cavity analyzed by CFD is compared to the experimental temperatures. These results show that an appropriate calculation method for an air cavity between window sashes in a double window should be established for reliable thermal performance results for a double window.

Errors in the Calculation of 27Al Nuclear Magnetic Resonance Chemical Shifts

PubMed Central

Wang, Xianlong; Wang, Chengfei; Zhao, Hui

2012-01-01

Computational chemistry is an important tool for signal assignment of 27Al nuclear magnetic resonance spectra in order to elucidate the species of aluminum(III) in aqueous solutions. The accuracy of the popular theoretical models for computing the 27Al chemical shifts was evaluated by comparing the calculated and experimental chemical shifts in more than one hundred aluminum(III) complexes. In order to differentiate the error due to the chemical shielding tensor calculation from that due to the inadequacy of the molecular geometry prediction, single-crystal X-ray diffraction determined structures were used to build the isolated molecule models for calculating the chemical shifts. The results were compared with those obtained using the calculated geometries at the B3LYP/6-31G(d) level. The isotropic chemical shielding constants computed at different levels have strong linear correlations even though the absolute values differ in tens of ppm. The root-mean-square difference between the experimental chemical shifts and the calculated values is approximately 5 ppm for the calculations based on the X-ray structures, but more than 10 ppm for the calculations based on the computed geometries. The result indicates that the popular theoretical models are adequate in calculating the chemical shifts while an accurate molecular geometry is more critical. PMID:23203134

Classical Calculations of Scattering Signatures from a Gravitational Singularity or the Scattering and Absorption Cross-Sections of a Black Hole

NASA Astrophysics Data System (ADS)

Difilippo, Felix C.

2012-09-01

Within the context of general relativity theory we calculate, analytically, scattering signatures around a gravitational singularity: angular and time distributions of scattered massive objects and photons and the time and space modulation of Doppler effects. Additionally, the scattering and absorption cross sections for the gravitational interactions are calculated. The results of numerical simulations of the trajectories are compared with the analytical results.

Comparing Institution Nitrogen Footprints: Metrics for Assessing and Tracking Environmental Impact

PubMed Central

Leach, Allison M.; Compton, Jana E.; Galloway, James N.; Andrews, Jennifer

2017-01-01

Abstract When multiple institutions with strong sustainability initiatives use a new environmental impact assessment tool, there is an impulse to compare. The first seven institutions to calculate nitrogen footprints using the Nitrogen Footprint Tool have worked collaboratively to improve calculation methods, share resources, and suggest methods for reducing their footprints. This article compares those seven institutions’ results to reveal the common and unique drivers of institution nitrogen footprints. The footprints were compared by scope and sector, and the results were normalized by multiple factors (e.g., population, amount of food served). The comparisons found many consistencies across the footprints, including the large contribution of food. The comparisons identified metrics that could be used to track progress, such as an overall indicator for the nitrogen sustainability of food purchases. The comparisons also pointed to differences in system bounds of the calculations, which are important to standardize when comparing across institutions. The footprints were influenced by factors both within and outside of the institutions’ ability to control, such as size, location, population, and campus use. However, these comparisons also point to a pathway forward for standardizing nitrogen footprint tool calculations, identifying metrics that can be used to track progress, and determining a sustainable institution nitrogen footprint. PMID:29350218

A medical image-based graphical platform -- features, applications and relevance for brachytherapy.

PubMed

Fonseca, Gabriel P; Reniers, Brigitte; Landry, Guillaume; White, Shane; Bellezzo, Murillo; Antunes, Paula C G; de Sales, Camila P; Welteman, Eduardo; Yoriyaz, Hélio; Verhaegen, Frank

2014-01-01

Brachytherapy dose calculation is commonly performed using the Task Group-No 43 Report-Updated protocol (TG-43U1) formalism. Recently, a more accurate approach has been proposed that can handle tissue composition, tissue density, body shape, applicator geometry, and dose reporting either in media or water. Some model-based dose calculation algorithms are based on Monte Carlo (MC) simulations. This work presents a software platform capable of processing medical images and treatment plans, and preparing the required input data for MC simulations. The A Medical Image-based Graphical platfOrm-Brachytherapy module (AMIGOBrachy) is a user interface, coupled to the MCNP6 MC code, for absorbed dose calculations. The AMIGOBrachy was first validated in water for a high-dose-rate (192)Ir source. Next, dose distributions were validated in uniform phantoms consisting of different materials. Finally, dose distributions were obtained in patient geometries. Results were compared against a treatment planning system including a linear Boltzmann transport equation (LBTE) solver capable of handling nonwater heterogeneities. The TG-43U1 source parameters are in good agreement with literature with more than 90% of anisotropy values within 1%. No significant dependence on the tissue composition was observed comparing MC results against an LBTE solver. Clinical cases showed differences up to 25%, when comparing MC results against TG-43U1. About 92% of the voxels exhibited dose differences lower than 2% when comparing MC results against an LBTE solver. The AMIGOBrachy can improve the accuracy of the TG-43U1 dose calculation by using a more accurate MC dose calculation algorithm. The AMIGOBrachy can be incorporated in clinical practice via a user-friendly graphical interface. Copyright © 2014 American Brachytherapy Society. Published by Elsevier Inc. All rights reserved.

Nuclear radiation environment analysis for thermoelectric outer planet spacecraft

NASA Technical Reports Server (NTRS)

Davis, H. S.; Koprowski, E. F.

1972-01-01

Neutron and gamma ray transport calculations were performed using Monte Carlo methods and a three-dimensional geometric model of the spacecraft. The results are compared with similar calculations performed for an earlier design.

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.

[A comparative analysis of the passive electric probe detection and spectrum diagnosis of laser-induced plasma].

PubMed

Liu, Tong; Yang, Li-Jun; Wang, Li-Jun; Wang, Lang-Ping

2014-02-01

An approach to detecting laser-induced plasma using passive probe was brought up. The plasma of laser welding was studied by using a synchronous electric and spectral information acquisition system, the laser-induced plasma was detected by a passive electric probe and fiber spectrometer, the electrical signal was analyzed on the basis of the theory of plasma sheath, and the temperature of laser-induced plasma was calculated by using the method of relative spectral intensity. The analysis results from electrical signal and spectral one were compared. Calculation results of three kinds of surface circumstances, which were respectively coated by KF, TiO2 and without coating, were compared. The factors affecting the detection accuracy were studied. The results indicated that the results calculated by passive probe matched that by spectral signal basically, and the accuracy was affected by ions mass of the plasma. The designed passive electric probe can be used to reflect the continuous fluctuation of electron temperature of the generated plasma, and monitor the laser-induced plasma.

A novel method for calculating relative free energy of similar molecules in two environments

NASA Astrophysics Data System (ADS)

Farhi, Asaf; Singh, Bipin

2017-03-01

Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy, simple implementation, robustness and efficiency, which prevent the calculations from being automated and limit their use. Here we present an exact and complete decoupling analysis in which the partition functions of the compared systems decompose into the partition functions of the common and different subsystems. This decoupling analysis is applicable to submolecules with coupled degrees of freedom such as the methyl group and to any potential function (including the typical dihedral potentials), enabling to remove less terms in the transformation which results in a more efficient calculation. Then we show mathematically, in the context of partition function decoupling, that the two compared systems can be simulated separately, eliminating the need to design a composite system. We demonstrate the decoupling analysis and the separate transformations in a relative free energy calculation using MD simulations for a general force field and compare to another calculation and to experimental results. We present a unified soft-core technique that ensures the monotonicity of the numerically integrated function (analytical proof) which is important for the selection of intermediates. We show mathematically that in this soft-core technique the numerically integrated function can be non-steep only when we transform the systems separately, which can simplify the numerical integration. Finally, we show that when the systems have rugged energy landscape they can be equilibrated without introducing another sampling dimension which can also enable to use the simulation results for other free energy calculations.

Free energy and internal energy of electron-screened plasmas in a modified hypernetted-chain approximation

NASA Astrophysics Data System (ADS)

Perrot, F.

1991-12-01

We report results of Helmholtz-free-energy and internal-energy calculations using the modified hypernetted-chain (MHNC) equation method, in the formulation of Lado, Foiles, and Ashcroft [Phys. Rev. A 28, 2374 (1983)], for a model plasma of ions linearly screened by electrons. The results are compared with HNC calculations (no Bridge term), with variational calculations using a hard-spheres reference system, and with a numerical fit of Monte Carlo simulations.

Calculation of transonic flows using an extended integral equation method

NASA Technical Reports Server (NTRS)

Nixon, D.

1976-01-01

An extended integral equation method for transonic flows is developed. In the extended integral equation method velocities in the flow field are calculated in addition to values on the aerofoil surface, in contrast with the less accurate 'standard' integral equation method in which only surface velocities are calculated. The results obtained for aerofoils in subcritical flow and in supercritical flow when shock waves are present compare satisfactorily with the results of recent finite difference methods.

Method of Characteristics Calculations and Computer Code for Materials with Arbitrary Equations of State and Using Orthogonal Polynomial Least Square Surface Fits

NASA Technical Reports Server (NTRS)

Chang, T. S.

1974-01-01

A numerical scheme using the method of characteristics to calculate the flow properties and pressures behind decaying shock waves for materials under hypervelocity impact is developed. Time-consuming double interpolation subroutines are replaced by a technique based on orthogonal polynomial least square surface fits. Typical calculated results are given and compared with the double interpolation results. The complete computer program is included.

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.

Comparison of calculations and measurements of neutron leakage from the Little Boy replica

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

Forehand, H.M.; Whalen, P.P.; Malenfant, R.E.

1984-01-01

Measurements of the neutron leakage spectra from 0.6 to 10 MeV are compared with several calculations and earlier measurements of coarse models of Little Boy. Results indicate excellent agreement except at the nose of the device where the neutron exit path is longer, and neutron streaming through geometric discontinuities may present problems. As a result of the agreement, the longstanding difference between calculations and measurements of the Ichiban critical asembly can be resolved: the results reported in 1965 were not correct.

High pressure phase transitions in tetrahedrally coordinated semiconducting compounds

NASA Technical Reports Server (NTRS)

Yu, S. C.; Spain, I. L.; Skelton, E. F.

1978-01-01

New experimental results are reported for structural transitions at high pressure in several III-V compounds and two II-VI compounds. These data, together with earlier results, are then compared with the predictions of model calculations of Van Vechten. Experimental transition pressures are often at variance with calculated values. However, his calculation assumes that the high pressure phase is metallic, with the beta-Sn structure. The present results show that several compounds assume an ionic NaCl structure at high pressure, while others have neither the beta-Sn nor NaCl structure.

Skyshine radiation from a pressurized water reactor containment dome

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

Peng, W.H.

1986-06-01

The radiation dose rates resulting from airborne activities inside a postaccident pressurized water reactor containment are calculated by a discrete ordinates/Monte Carlo combined method. The calculated total dose rates and the skyshine component are presented as a function of distance from the containment at three different elevations for various gamma-ray source energies. The one-dimensional (ANISN code) is used to approximate the skyshine dose rates from the hemisphere dome, and the results are compared favorably to more rigorous results calculated by a three-dimensional Monte Carlo code.

Abacus Training Modulates the Neural Correlates of Exact and Approximate Calculations in Chinese Children: An fMRI Study

PubMed Central

Du, Fenglei; Chen, Feiyan; Li, Yongxin; Hu, Yuzheng; Tian, Mei; Zhang, Hong

2013-01-01

Exact (EX) and approximate (AP) calculations rely on distinct neural circuits. However, the training effect on the neural correlates of EX and AP calculations is largely unknown, especially for the AP calculation. Abacus-based mental calculation (AMC) is a particular arithmetic skill that can be acquired by long-term abacus training. The present study investigated whether and how the abacus training modulates the neural correlates of EX and AP calculations by functional magnetic resonance imaging (fMRI). Neural activations were measured in 20 abacus-trained and 19 nontrained Chinese children during AP and EX calculation tasks. Our results demonstrated that: (1) in nontrained children, similar neural regions were activated in both tasks, while the size of activated regions was larger in AP than those in the EX; (2) in abacus-trained children, no significant difference was found between these two tasks; (3) more visuospatial areas were activated in abacus-trained children under the EX task compared to the nontrained. These results suggested that more visuospatial strategies were used by the nontrained children in the AP task compared to the EX; abacus-trained children adopted a similar strategy in both tasks; after long-term abacus training, children were more inclined to apply a visuospatial strategy during processing EX calculations. PMID:24288683

Tautomerism and spectroscopic properties of the immunosuppressant azathioprine.

PubMed

Makhyoun, Mohamed A; Massoud, Raghdaa A; Soliman, Saied M

2013-10-01

The molecular structure and the relative stabilities of the four possible tautomers of the immunosuppressant azathioprine (AZA) are calculated by DFT/B3LYP method using different basis sets. The results of the energy analysis and thermodynamic treatment of the obtained data are used to predict the relative stabilities of the AZA tautomers. The effect of solvents such as DMSO and water on the stability of the AZA tautomers was studied using the polarized continuum method (PCM) at the same level of theory. The calculation predicted that, the total energies of all tautomers are decreased indicating that all tautomers are more or less stabilized by the solvent effect. The vibrational spectra of AZA are calculated using the same level of theory and the results are compared with the experimentally measured FTIR spectra. Good correlation is obtained between the experimental and calculated vibrational frequencies (R(2)=0.997). The electronic spectra of AZA in gas phase and in methanol as solvent are calculated using the TD-DFT method. The calculations predicted bathochromic shift in all the spectral bands in presence of solvent compared to the gas phase. Also the NMR spectra of all tautomers are calculated and the results are correlated with the experimental NMR chemical shifts where the most stable tautomer gives the best correlation coefficient (R(2)=0.996). Copyright © 2013 Elsevier B.V. All rights reserved.

LEO high voltage solar array arcing response model, continuation 5

NASA Technical Reports Server (NTRS)

Metz, Roger N.

1989-01-01

The modeling of the Debye Approximation electron sheaths in the edge and strip geometries was completed. Electrostatic potentials in these sheaths were compared to NASCAP/LEO solutions for similar geometries. Velocity fields, charge densities and particle fluxes to the biased surfaces were calculated for all cases. The major conclusion to be drawn from the comparisons of our Debye Approximation calculations with NASCAP-LEO output is that, where comparable biased structures can be defined and sufficient resolution obtained, these results are in general agreement. Numerical models for the Child-Langmuir, high-voltage electron sheaths in the edge and strip geometries were constructed. Electrostatic potentials were calculated for several cases in each of both geometries. Velocity fields and particle fluxes were calculated. The self-consistent solution process was carried through one cycle and output electrostatic potentials compared to NASCAP-type input potentials.

Preliminary analysis of one year long space climate simulation

NASA Astrophysics Data System (ADS)

Facsko, G.; Honkonen, I. J.; Juusola, L.; Viljanen, A.; Vanhamäki, H.; Janhunen, P.; Palmroth, M.; Milan, S. E.

2013-12-01

One full year (155 Cluster orbits, from January 29, 2002 to February 2, 2003) is simulated using the Grand Unified Magnetosphere Ionosphere Coupling simulation (GUMICS) in the European Cluster Assimilation Technology project (ECLAT). This enables us to study the performance of a global magnetospheric model in an unprecedented scale both in terms of the amount of available observations and the length of the timeseries that can be compared. The solar wind for the simulated period, obtained from OMNIWeb, is used as input to GUMICS. We present an overview of various comparisons of GUMICS results to observations for the simulated year. Results along the Cluster reference spacecraft orbit to are compared to Cluster measurements. The Cross Polar Cap Potential (CPCP) results are compared to SuperDARN measurements. The IMAGE electrojet indicators (IU, IL) calculated from the ionospheric currents of GUMICS are compared to observations. Finally, Geomagnetically Induced Currents (GIC) calculated from GUMICS results along the Finnish mineral gas pipeline at Mätsälä are also compared to measurements.

Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice

NASA Astrophysics Data System (ADS)

Wu, Liang-Yu; Chen, Lien-Wen

2011-02-01

This study theoretically and experimentally investigates the acoustic band gap of a three-dimensional woodpile sonic crystal. Such crystals are built by blocks or rods that are orthogonally stacked together. The adjacent layers are perpendicular to each other. The woodpile structure is embedded in air background. Their band structures and transmission spectra are calculated using the finite element method with a periodic boundary condition. The dependence of the band gap on the width of the stacked rods is discussed. The deaf bands in the band structure are observed by comparing with the calculated transmission spectra. The experimental transmission spectra for the Γ-X and Γ-X' directions are also presented. The calculated results are compared with the experimental results.

Finite Element Analysis of Walking Beam of a New Compound Adjustment Balance Pumping Unit

NASA Astrophysics Data System (ADS)

Wu, Jufei; Wang, Qian; Han, Yunfei

2017-12-01

In this paper, taking the designer of the new compound balance pumping unit beam as our research target, the three-dimensional model is established by Solid Works, the load and the constraint are determined. ANSYS Workbench is used to analyze the tail and the whole of the beam, the stress and deformation are obtained to meet the strength requirements. The finite element simulation and theoretical calculation of the moment of the center axis beam are carried out. The finite element simulation results are compared with the calculated results of the theoretical mechanics model to verify the correctness of the theoretical calculation. Finally, the finite element analysis is consistent with the theoretical calculation results. The theoretical calculation results are preferable, and the bending moment value provides the theoretical reference for the follow-up optimization and research design.

Simplified Calculation Of Solar Fluxes In Solar Receivers

NASA Technical Reports Server (NTRS)

Bhandari, Pradeep

1990-01-01

Simplified Calculation of Solar Flux Distribution on Side Wall of Cylindrical Cavity Solar Receivers computer program employs simple solar-flux-calculation algorithm for cylindrical-cavity-type solar receiver. Results compare favorably with those of more complicated programs. Applications include study of solar energy and transfer of heat, and space power/solar-dynamics engineering. Written in FORTRAN 77.

Comparison of predicted and experimental performance of large-bore roller bearing operating to 3.0 million DN

NASA Technical Reports Server (NTRS)

Coe, H. H.; Huller, F. T.

1980-01-01

Bearing inner and outer race temperatures and the amount of heat transferred to the lubricant were calculated by using the computer program CYBEAN. The results obtained were compared with previously reported experimental data for a 118 mm bore roller bearing that operated at shaft speeds to 25,500 rpm, radial loads to 8,900 N (2000 lb), and total lubricant flow rates to 0.0102 cu m/min (2.7 gal/min). The calculated results compared well with the experimental data.

Theoretical calculations of structural, electronic, and elastic properties of CdSe1-x Te x : A first principles study

NASA Astrophysics Data System (ADS)

M, Shakil; Muhammad, Zafar; Shabbir, Ahmed; Muhammad Raza-ur-rehman, Hashmi; M, A. Choudhary; T, Iqbal

2016-07-01

The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of CdSe1-x Te x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA+U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure CdSe and CdTe binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.

Field analysis & eddy current losses calculation in five-phase tubular actuator

NASA Astrophysics Data System (ADS)

Waindok, Andrzej; Tomczuk, Bronislaw

2017-12-01

Field analysis including eddy currents in the magnetic core of five-phase permanent magnet tubular linear actuator (TLA) has been carried out. The eddy currents induced in the magnetic core cause the losses which have been calculated. The results from 2D finite element (FE) analysis have been compared with those from 3D calculations. The losses in the mover of the five-phase actuator are much lower than the losses in its stator. That is why the former ones can be neglected in the computer aided designing. The calculation results have been verified experimentally

An Adaptive Nonlinear Basal-Bolus Calculator for Patients With Type 1 Diabetes

PubMed Central

Boiroux, Dimitri; Aradóttir, Tinna Björk; Nørgaard, Kirsten; Poulsen, Niels Kjølstad; Madsen, Henrik; Jørgensen, John Bagterp

2016-01-01

Background: Bolus calculators help patients with type 1 diabetes to mitigate the effect of meals on their blood glucose by administering a large amount of insulin at mealtime. Intraindividual changes in patients physiology and nonlinearity in insulin-glucose dynamics pose a challenge to the accuracy of such calculators. Method: We propose a method based on a continuous-discrete unscented Kalman filter to continuously track the postprandial glucose dynamics and the insulin sensitivity. We augment the Medtronic Virtual Patient (MVP) model to simulate noise-corrupted data from a continuous glucose monitor (CGM). The basal rate is determined by calculating the steady state of the model and is adjusted once a day before breakfast. The bolus size is determined by optimizing the postprandial glucose values based on an estimate of the insulin sensitivity and states, as well as the announced meal size. Following meal announcements, the meal compartment and the meal time constant are estimated, otherwise insulin sensitivity is estimated. Results: We compare the performance of a conventional linear bolus calculator with the proposed bolus calculator. The proposed basal-bolus calculator significantly improves the time spent in glucose target (P < .01) compared to the conventional bolus calculator. Conclusion: An adaptive nonlinear basal-bolus calculator can efficiently compensate for physiological changes. Further clinical studies will be needed to validate the results. PMID:27613658

Analytical torque calculation and experimental verification of synchronous permanent magnet couplings with Halbach arrays

NASA Astrophysics Data System (ADS)

Seo, Sung-Won; Kim, Young-Hyun; Lee, Jung-Ho; Choi, Jang-Young

2018-05-01

This paper presents analytical torque calculation and experimental verification of synchronous permanent magnet couplings (SPMCs) with Halbach arrays. A Halbach array is composed of various numbers of segments per pole; we calculate and compare the magnetic torques for 2, 3, and 4 segments. Firstly, based on the magnetic vector potential, and using a 2D polar coordinate system, we obtain analytical solutions for the magnetic field. Next, through a series of processes, we perform magnetic torque calculations using the derived solutions and a Maxwell stress tensor. Finally, the analytical results are verified by comparison with the results of 2D and 3D finite element analysis and the results of an experiment.

Cost estimation using ministerial regulation of public work no. 11/2013 in construction projects

NASA Astrophysics Data System (ADS)

Arumsari, Putri; Juliastuti; Khalifah Al'farisi, Muhammad

2017-12-01

One of the first tasks in starting a construction project is to estimate the total cost of building a project. In Indonesia there are several standards that are used to calculate the cost estimation of a project. One of the standards used in based on the Ministerial Regulation of Public Work No. 11/2013. However in a construction project, contractor often has their own cost estimation based on their own calculation. This research aimed to compare the construction project total cost using calculation based on the Ministerial Regulation of Public Work No. 11/2013 against the contractor’s calculation. Two projects were used as case study to compare the results. The projects were a 4 storey building located in Pantai Indah Kapuk area (West Jakarta) and a warehouse located in Sentul (West Java) which was built by 2 different contractors. The cost estimation from both contractors’ calculation were compared to the one based on the Ministerial Regulation of Public Work No. 11/2013. It is found that there were differences between the two calculation around 1.80 % - 3.03% in total cost, in which the cost estimation based on Ministerial Regulation was higher than the contractors’ calculations.

Assessment of an Euler-Interacting Boundary Layer Method Using High Reynolds Number Transonic Flight Data

NASA Technical Reports Server (NTRS)

Bonhaus, Daryl L.; Maddalon, Dal V.

1998-01-01

Flight-measured high Reynolds number turbulent-flow pressure distributions on a transport wing in transonic flow are compared to unstructured-grid calculations to assess the predictive ability of a three-dimensional Euler code (USM3D) coupled to an interacting boundary layer module. The two experimental pressure distributions selected for comparative analysis with the calculations are complex and turbulent but typical of an advanced technology laminar flow wing. An advancing front method (VGRID) was used to generate several tetrahedral grids for each test case. Initial calculations left considerable room for improvement in accuracy. Studies were then made of experimental errors, transition location, viscous effects, nacelle flow modeling, number and placement of spanwise boundary layer stations, and grid resolution. The most significant improvements in the accuracy of the calculations were gained by improvement of the nacelle flow model and by refinement of the computational grid. Final calculations yield results in close agreement with the experiment. Indications are that further grid refinement would produce additional improvement but would require more computer memory than is available. The appendix data compare the experimental attachment line location with calculations for different grid sizes. Good agreement is obtained between the experimental and calculated attachment line locations.

Calculation of (n,α) reaction cross sections by using some Skyrme force parameters for Potassium (41K) target nuclei

NASA Astrophysics Data System (ADS)

Tel, Eyyup; Sahan, Muhittin; Alkanli, Hasancan; Sahan, Halide; Yigit, Mustafa

2017-09-01

In this study, the (n,α) nuclear reaction cross section was calculated for 41K target nuclei for neutron and proton density parameters using SKa, SKb, SLy5, and SLy6 Skyrme force. Theoretical cross section for the (n,α) nuclear reaction was obtained using a formula constituted by Tel et al. (2008). Results are compared with experimental data from EXFOR. The calculated results from formula was found in a close agreement with experimental data.

Compressible flow across narrow passages: Comparison of theory and experiment for face seals

NASA Technical Reports Server (NTRS)

Allen, G. P.; Wisander, D. W.; Hady, W. F.

1978-01-01

Computer calculation for determining compressible flow across radial face seals were compared with measured results obtained in a seal simulator rig at pressure ratios to 0.9 (ambient pressure/sealed pressure). In general, the measured and calculated leakages across the seal dam agreed within 3 percent. The resultant loss coefficient, dependent upon the pressure ratio, ranged from 0.47 to 0.68. The calculated pressures were within 2.5 N/cu um of the measured values.

Statistical mechanics of light elements at high pressure. VII - A perturbative free energy for arbitrary mixtures of H and He

NASA Technical Reports Server (NTRS)

Hubbard, W. B.; Dewitt, H. E.

1985-01-01

A model free energy is presented which accurately represents results from 45 high-precision Monte Carlo calculations of the thermodynamics of hydrogen-helium mixtures at pressures of astrophysical and planetophysical interest. The free energy is calculated using free-electron perturbation theory (dielectric function theory), and is an extension of the expression given in an earlier paper in this series. However, it fits the Monte Carlo results more accurately, and is valid for the full range of compositions from pure hydrogen to pure helium. Using the new free energy, the phase diagram of mixtures of liquid metallic hydrogen and helium is calculated and compared with earlier results. Sample results for mixing volumes are also presented, and the new free energy expression is used to compute a theoretical Jovian adiabat and compare the adiabat with results from three-dimensional Thomas-Fermi-Dirac theory. The present theory gives slightly higher densities at pressures of about 10 megabars.

Comparison of the various methods for the direct calculation of the transmission functions of the 15-micron CO2 band with experimental data

NASA Technical Reports Server (NTRS)

1978-01-01

Various methods for calculating the transmission functions of the 15 micron CO2 band are described. The results of these methods are compared with laboratory measurements. It is found that program P4 provides the best agreement with experimental results on the average.

Development of Monte Carlo based real-time treatment planning system with fast calculation algorithm for boron neutron capture therapy.

PubMed

Takada, Kenta; Kumada, Hiroaki; Liem, Peng Hong; Sakurai, Hideyuki; Sakae, Takeji

2016-12-01

We simulated the effect of patient displacement on organ doses in boron neutron capture therapy (BNCT). In addition, we developed a faster calculation algorithm (NCT high-speed) to simulate irradiation more efficiently. We simulated dose evaluation for the standard irradiation position (reference position) using a head phantom. Cases were assumed where the patient body is shifted in lateral directions compared to the reference position, as well as in the direction away from the irradiation aperture. For three groups of neutron (thermal, epithermal, and fast), flux distribution using NCT high-speed with a voxelized homogeneous phantom was calculated. The three groups of neutron fluxes were calculated for the same conditions with Monte Carlo code. These calculated results were compared. In the evaluations of body movements, there were no significant differences even with shifting up to 9mm in the lateral directions. However, the dose decreased by about 10% with shifts of 9mm in a direction away from the irradiation aperture. When comparing both calculations in the phantom surface up to 3cm, the maximum differences between the fluxes calculated by NCT high-speed with those calculated by Monte Carlo code for thermal neutrons and epithermal neutrons were 10% and 18%, respectively. The time required for NCT high-speed code was about 1/10th compared to Monte Carlo calculation. In the evaluation, the longitudinal displacement has a considerable effect on the organ doses. We also achieved faster calculation of depth distribution of thermal neutron flux using NCT high-speed calculation code. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Potential of pin-by-pin SPN calculations as an industrial reference

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

Fliscounakis, M.; Girardi, E.; Courau, T.

2012-07-01

This paper aims at analysing the potential of pin-by-pin SP{sub n} calculations to compute the neutronic flux in PWR cores as an alternative to the diffusion approximation. As far as pin-by-pin calculations are concerned, a SPH equivalence is used to preserve the reactions rates. The use of SPH equivalence is a common practice in core diffusion calculations. In this paper, a methodology to generalize the equivalence procedure in the SP{sub n} equations context is presented. In order to verify and validate the equivalence procedure, SP{sub n} calculations are compared to 2D transport reference results obtained with the APOLL02 code. Themore » validation cases consist in 3x3 analytical assembly color sets involving burn-up heterogeneities, UOX/MOX interfaces, and control rods. Considering various energy discretizations (up to 26 groups) and flux development orders (up to 7) for the SP{sub n} equations, results show that 26-group SP{sub 3} calculations are very close to the transport reference (with pin production rates discrepancies < 1%). This proves the high interest of pin-by-pin SP{sub n} calculations as an industrial reference when relying on 26 energy groups combined with SP{sub 3} flux development order. Additionally, the SP{sub n} results are compared to diffusion pin-by-pin calculations, in order to evaluate the potential benefit of using a SP{sub n} solver as an alternative to diffusion. Discrepancies on pin-production rates are less than 1.6% for 6-group SP{sub 3} calculations against 3.2% for 2-group diffusion calculations. This shows that SP{sub n} solvers may be considered as an alternative to multigroup diffusion. (authors)« less

Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

NASA Astrophysics Data System (ADS)

Alfianto, E.; Rusydi, F.; Aisyah, N. D.; Fadilla, R. N.; Dipojono, H. K.; Martoprawiro, M. A.

2017-05-01

This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso.

Heart attack risk perception biases among hypertension patients: the role of educational level and worry.

PubMed

Peterson, Laurel M; Helweg-Larsen, Marie; Volpp, Kevin G; Kimmel, Stephen E

2012-01-01

Risk biases such as comparative optimism (thinking one is better off than similar others) and risk inaccuracy (misestimating one's risk compared to one's calculated risk) for health outcomes are common. Little research has investigated racial or socioeconomic differences in these risk biases. Results from a survey of individuals with poorly controlled hypertension (N=813) indicated that participants showed (1) comparative optimism for heart attack risk by underestimating their heart attack risk compared to similar others, and (2) risk inaccuracy by overestimating their heart attack risk compared to their calculated heart attack risk. More highly educated participants were more comparatively optimistic because they rated their personal risk as lower; education was not related to risk inaccuracy. Neither race nor the federal poverty level was related to risk biases. Worry partially mediated the relationship between education and personal risk. Results are discussed as they relate to the existing literature on risk perception.

Optimizing electrostatic field calculations with the Adaptive Poisson-Boltzmann Solver to predict electric fields at protein-protein interfaces II: explicit near-probe and hydrogen-bonding water molecules.

PubMed

Ritchie, Andrew W; Webb, Lauren J

2014-07-17

We have examined the effects of including explicit, near-probe solvent molecules in a continuum electrostatics strategy using the linear Poisson-Boltzmann equation with the Adaptive Poisson-Boltzmann Solver (APBS) to calculate electric fields at the midpoint of a nitrile bond both at the surface of a monomeric protein and when docked at a protein-protein interface. Results were compared to experimental vibrational absorption energy measurements of the nitrile oscillator. We examined three methods for selecting explicit water molecules: (1) all water molecules within 5 Å of the nitrile nitrogen; (2) the water molecule closest to the nitrile nitrogen; and (3) any single water molecule hydrogen-bonding to the nitrile. The correlation between absolute field strengths with experimental absorption energies were calculated and it was observed that method 1 was only an improvement for the monomer calculations, while methods 2 and 3 were not significantly different from the purely implicit solvent calculations for all protein systems examined. Upon taking the difference in calculated electrostatic fields and comparing to the difference in absorption frequencies, we typically observed an increase in experimental correlation for all methods, with method 1 showing the largest gain, likely due to the improved absolute monomer correlations using that method. These results suggest that, unlike with quantum mechanical methods, when calculating absolute fields using entirely classical models, implicit solvent is typically sufficient and additional work to identify hydrogen-bonding or nearest waters does not significantly impact the results. Although we observed that a sphere of solvent near the field of interest improved results for relative field calculations, it should not be consider a panacea for all situations.

Seismic wave velocity of rocks in the Oman ophiolite: constraints for petrological structure of oceanic crust

NASA Astrophysics Data System (ADS)

Saito, S.; Ishikawa, M.; Shibata, S.; Akizuki, R.; Arima, M.; Tatsumi, Y.; Arai, S.

2010-12-01

Evaluation of rock velocities and comparison with velocity profiles defined by seismic refraction experiments are a crucial approach for understanding the petrological structure of the crust. In this study, we calculated the seismic wave velocities of various types of rocks from the Oman ophiolite in order to constrain a petrological structure of the oceanic crust. Christensen & Smewing (1981, JGR) have reported experimental elastic velocities of rocks from the Oman ophiolite under oceanic crust-mantle conditions (6-430 MPa). However, in their relatively low-pressure experiments, internal pore-spaces might affect the velocity and resulted in lower values than the intrinsic velocity of sample. In this study we calculated the velocities of samples based on their modal proportions and chemical compositions of mineral constituents. Our calculated velocities represent the ‘pore-space-free’ intrinsic velocities of the sample. We calculated seismic velocities of rocks from the Oman ophiolite including pillow lavas, dolerites, plagiogranites, gabbros and peridotites at high-pressure-temperature conditions with an Excel macro (Hacker & Avers 2004, G-cubed). The minerals used for calculations for pillow lavas, dolerites and plagiogranites were Qtz, Pl, Prh, Pmp, Chl, Ep, Act, Hbl, Cpx and Mag. Pl, Hbl, Cpx, Opx and Ol were used for the calculations for gabbros and peridotites. Assuming thermal gradient of 20° C/km and pressure gradient of 25 MPa/km, the velocities were calculated in the ranges from the atmospheric pressure (0° C) to 200 MPa (160° C). The calculation yielded P-wave velocities (Vp) of 6.5-6.7 km/s for the pillow lavas, 6.6-6.8 km/s for the dolerites, 6.1-6.3 km/s for the plagiogranites, 6.9-7.5 km/s for the gabbros and 8.1-8.2 km/s for the peridotites. On the other hand, experimental results reported by Christensen & Smewing (1981, JGR) were 4.5-5.9 km/s for the pillow lavas, 5.5-6.3 km/s for the dolerites, 6.1-6.3 km/s for the plagiogranites, 6.5-7.7 km/s for the gabbros and 6.3-7.9 km/s for the peridotites. Although the two results are broadly comparable to each other for plagiogranites and gabbros, the calculated velocities are considerably higher than the experimental ones for pillow lavas, dolerites and peridotites. The discrepancy for the pillow lavas and dolerites can be attributed to the presence of pore-spaces in the experimental samples. On the other hand, serpentinization of peridotite samples likely resulted in lower velocities in experiments than in calculation. We compared our results with Vp structure of the oceanic crust and mantle (White et al. 1992, JGR). The calculated Vp of peridotites and gabbros are comparable to those of mantle and layer-3, respectively. The calculated Vp of dolerites is comparable to layer-3 and considerably higher than layer-2 velocities. However, recent deep drilling results (Holes 504B and 1256D) indicate the seismic layer-2 of oceanic crust mainly composed of dolerites, which is consistent with the experimental P-wave velocities of dolerites (Christensen & Smewing, 1981, JGR). These results imply that the velocity structure of seismic layer-2 reflects the distribution of pore-spaces in the upper oceanic crust.

Semi-empirical calculations for the ranges of fast ions in silicon

NASA Astrophysics Data System (ADS)

Belkova, Yu. A.; Teplova, Ya. A.

2018-04-01

A semi-empirical method is proposed to calculate the ion ranges in energy region E = 0.025-10 MeV/nucleon. The dependence of ion ranges on the projectile nuclear charge, mass and velocity is analysed. The calculations presented for ranges of ions with nuclear charges Z = 2-10 in silicon are compared with SRIM results and experimental data.

Determining the ventilation and aerosol deposition rates from routine indoor-air measurements.

PubMed

Halios, Christos H; Helmis, Costas G; Deligianni, Katerina; Vratolis, Sterios; Eleftheriadis, Konstantinos

2014-01-01

Measurement of air exchange rate provides critical information in energy and indoor-air quality studies. Continuous measurement of ventilation rates is a rather costly exercise and requires specific instrumentation. In this work, an alternative methodology is proposed and tested, where the air exchange rate is calculated by utilizing indoor and outdoor routine measurements of a common pollutant such as SO2, whereas the uncertainties induced in the calculations are analytically determined. The application of this methodology is demonstrated, for three residential microenvironments in Athens, Greece, and the results are also compared against ventilation rates calculated from differential pressure measurements. The calculated time resolved ventilation rates were applied to the mass balance equation to estimate the particle loss rate which was found to agree with literature values at an average of 0.50 h(-1). The proposed method was further evaluated by applying a mass balance numerical model for the calculation of the indoor aerosol number concentrations, using the previously calculated ventilation rate, the outdoor measured number concentrations and the particle loss rates as input values. The model results for the indoors' concentrations were found to be compared well with the experimentally measured values.

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.

Modélisation par éléments finis 3D du champ magnétostatique dans les enroulements des réactances cuirassées de grande puissance. Comparaison avec le calcul en 2D

NASA Astrophysics Data System (ADS)

Ngnegueu, Triomphant; Terme, Claude; Mailhot, Michel

1993-03-01

In this paper, the finite element method is applied for the computation of the magnetostatic field in the windings of a shell-form reactor. The modeling is carried out in 3D, using FLUX3D, a software developed at the Laboratoire d'Electrotechnique de Grenoble. The results are compared to those obtained in 2D. These calculation results are also compared to some test results. Dans cet article, nous décrivons une application de la méthode des éléments finis pour la modélisation du champ magnétostatique dans les enroulements d'une réactance cuirassée de grande puissance. La modélisation est conduite en 3D, en utilisant le logiciel FLUX3D. Les résultats du calcul sont comparés avec ceux obtenus en 2D. Quelques comparaisons sont aussi effectuées avec des résultats de mesure.

The calculation and evaluation for n+54,56,57,58Fe reactions

NASA Astrophysics Data System (ADS)

Han, Yinlu; Xu, Yongli; Guo, Hairui; Zhang, Zhengjun; Liang, Haiying; Cai, Chonghai; Shen, Qingbiao

2017-09-01

All cross sections of neutron-induced reactions, angular distributions, double differential cross sections, angle-integrated spectra, γ-ray production cross sections and energy spectra for 54,56,57,58Fe are calculated by using theoretical models at incident neutron energies from 0.1 to 200 MeV. The present consistent theoretical calculated results are in good agreement with recent experimental data. The present evaluated data are compared with the existing experimental data and evaluated results from ENDF/B-VII, JENDL-4, JEFF-3, and the results are given in ENDF/B format.

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

Seitz, R.R.; Rittmann, P.D.; Wood, M.I.

The US Department of Energy Headquarters established a performance assessment task team (PATT) to integrate the activities of DOE sites that are preparing performance assessments for the disposal of newly generated low-level waste. The PATT chartered a subteam with the task of comparing computer codes and exposure scenarios used for dose calculations in performance assessments. This report documents the efforts of the subteam. Computer codes considered in the comparison include GENII, PATHRAE-EPA, MICROSHIELD, and ISOSHLD. Calculations were also conducted using spreadsheets to provide a comparison at the most fundamental level. Calculations and modeling approaches are compared for unit radionuclide concentrationsmore » in water and soil for the ingestion, inhalation, and external dose pathways. Over 30 tables comparing inputs and results are provided.« less

Mathematical ability of first year undergraduate paramedic students-A before and after study.

PubMed

Eastwood, Kathryn; Boyle, Malcolm; Kim, Visal; Stam, Nathan; Williams, Brett

2015-11-01

An ability to accurately perform drug calculations unassisted is an essential skill for all health professionals, with various occupational-specific stressors exacerbating mathematical deficiencies. The objective of this study was to determine the unaided mathematic ability of first year undergraduate paramedic students before and after mathematical and drug calculation tutorials. Students were administered a questionnaire containing demographic, drug calculation and arithmetic questions during week one of the semester before the tutorials. During the semester students participated in three 2-hour tutorials which included both mathematical and drug calculation questions without assistance of computational devices. At the end of semester was a summative drug calculation examination of which five key questions were compared to similar questions from the first questionnaire. Descriptive statistics describe the demographic data with a paired t-test comparing the questionnaire and exam results. Drug calculation and mathematical ability was markedly improved following the tutorials, mean score of correct answers before 1.74 (SD 1.4) and after 4.14 (SD 0.93), p<0001. When comparing the correct results for the same question type, there were statistically significant differences in four of five different drug calculations: volume of drug drawn up 10 v 57 p<0.0001, infusion rate 29 v 31 p=0.717, drip rate 16 v 54 p<0.0001, volume from a syringe 30 v 59 p<0.0001, and drug dose 42 v 62 p<0.0001. Total errors reduced from 188 to 45. First year undergraduate paramedic students initially demonstrated a poor ability to complete mathematical and drug calculations without the assistance of computational devices. This improved significantly following appropriate education and practice. Further research is required to determine the retention of this ability over time. Copyright © 2015 Elsevier Ltd. All rights reserved.

Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition

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

Baudin, Pablo, E-mail: baudin.pablo@gmail.com; qLEAP – Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C; Marín, José Sánchez

2014-03-14

A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model is reported. It employs a Cholesky decomposition of the two-electron integrals that significantly reduces the computational cost and the storage requirements of the method compared to standard implementations. Our algorithm also exploits a partitioning form of the CC2 equations which reduces the dimension of the problem and avoids the storage of doubles amplitudes. We present calculation of excitation energies of benzene using a hierarchy of basis sets and compare the results with conventional CC2 calculations. The reduction of the scaling is evaluated as well asmore » the effect of the Cholesky decomposition parameter on the quality of the results. The new algorithm is used to perform an extrapolation to complete basis set investigation on the spectroscopically interesting benzylallene conformers. A set of calculations on medium-sized molecules is carried out to check the dependence of the accuracy of the results on the decomposition thresholds. Moreover, CC2 singlet excitation energies of the free base porphin are also presented.« less

Real-time in-flight thrust calculation on a digital electronic engine control-equipped F100 engine in an F-15 airplane

NASA Technical Reports Server (NTRS)

Ray, R. J.; Myers, L. P.

1984-01-01

Computer algorithms which calculate in-flight engine and aircraft performance real-time are discussed. The first step was completed with the implementation of a real-time thrust calculation program on a digital electronic engine control (DEEC) equiped F100 engine in an F-15 aircraft. The in-flight thrust modifications that allow calculations to be performed in real-time, to compare results to predictions, are presented.

Comparison of Methodologies Using Estimated or Measured Values of Total Corneal Astigmatism for Toric Intraocular Lens Power Calculation.

PubMed

Ferreira, Tiago B; Ribeiro, Paulo; Ribeiro, Filomena J; O'Neill, João G

2017-12-01

To compare the prediction error in the calculation of toric intraocular lenses (IOLs) associated with methods that estimate the power of the posterior corneal surface (ie, Barrett toric calculator and Abulafia-Koch formula) with that of methods that consider real measures obtained using Scheimpflug imaging: a software that uses vectorial calculation (Panacea toric calculator: http://www.panaceaiolandtoriccalculator.com) and a ray tracing software (PhacoOptics, Aarhus Nord, Denmark). In 107 eyes of 107 patients undergoing cataract surgery with toric IOL implantation (Acrysof IQ Toric; Alcon Laboratories, Inc., Fort Worth, TX), predicted residual astigmatism by each calculation method was compared with manifest refractive astigmatism. Prediction error in residual astigmatism was calculated using vector analysis. All calculation methods resulted in overcorrection of with-the-rule astigmatism and undercorrection of against-the-rule astigmatism. Both estimation methods resulted in lower mean and centroid astigmatic prediction errors, and a larger number of eyes within 0.50 diopters (D) of absolute prediction error than methods considering real measures (P < .001). Centroid prediction error (CPE) was 0.07 D at 172° for the Barrett toric calculator and 0.13 D at 174° for the Abulafia-Koch formula (combined with Holladay calculator). For methods using real posterior corneal surface measurements, CPE was 0.25 D at 173° for the Panacea calculator and 0.29 D at 171° for the ray tracing software. The Barrett toric calculator and Abulafia-Koch formula yielded the lowest astigmatic prediction errors. Directly evaluating total corneal power for toric IOL calculation was not superior to estimating it. [J Refract Surg. 2017;33(12):794-800.]. Copyright 2017, SLACK Incorporated.

Comparison of calculated beta- and gamma-ray doses after the Fukushima accident with data from single-grain luminescence retrospective dosimetry of quartz inclusions in a brick sample

PubMed Central

Endo, Satoru; Fujii, Keisuke; Kajimoto, Tsuyoshi; Tanaka, Kenichi; Stepanenko, Valeriy; Kolyzhenkov, Timofey; Petukhov, Aleksey; Akhmedova, Umukusum; Bogacheva, Viktoriia

2018-01-01

Abstract To estimate the beta- and gamma-ray doses in a brick sample taken from Odaka, Minami-Soma City, Fukushima Prefecture, Japan, a Monte Carlo calculation was performed with Particle and Heavy Ion Transport code System (PHITS) code. The calculated results were compared with data obtained by single-grain retrospective luminescence dosimetry of quartz inclusions in the brick sample. The calculated result agreed well with the measured data. The dose increase measured at the brick surface was explained by the beta-ray contribution, and the slight slope in the dose profile deeper in the brick was due to the gamma-ray contribution. The skin dose was estimated from the calculated result as 164 mGy over 3 years at the sampling site. PMID:29385528

Comparison of calculated beta- and gamma-ray doses after the Fukushima accident with data from single-grain luminescence retrospective dosimetry of quartz inclusions in a brick sample.

PubMed

Endo, Satoru; Fujii, Keisuke; Kajimoto, Tsuyoshi; Tanaka, Kenichi; Stepanenko, Valeriy; Kolyzhenkov, Timofey; Petukhov, Aleksey; Akhmedova, Umukusum; Bogacheva, Viktoriia

2018-05-01

To estimate the beta- and gamma-ray doses in a brick sample taken from Odaka, Minami-Soma City, Fukushima Prefecture, Japan, a Monte Carlo calculation was performed with Particle and Heavy Ion Transport code System (PHITS) code. The calculated results were compared with data obtained by single-grain retrospective luminescence dosimetry of quartz inclusions in the brick sample. The calculated result agreed well with the measured data. The dose increase measured at the brick surface was explained by the beta-ray contribution, and the slight slope in the dose profile deeper in the brick was due to the gamma-ray contribution. The skin dose was estimated from the calculated result as 164 mGy over 3 years at the sampling site.

Discrete ordinates-Monte Carlo coupling: A comparison of techniques in NERVA radiation analysis

NASA Technical Reports Server (NTRS)

Lindstrom, D. G.; Normand, E.; Wilcox, A. D.

1972-01-01

In the radiation analysis of the NERVA nuclear rocket system, two-dimensional discrete ordinates calculations are sufficient to provide detail in the pressure vessel and reactor assembly. Other parts of the system, however, require three-dimensional Monte Carlo analyses. To use these two methods in a single analysis, a means of coupling was developed whereby the results of a discrete ordinates calculation can be used to produce source data for a Monte Carlo calculation. Several techniques for producing source detail were investigated. Results of calculations on the NERVA system are compared and limitations and advantages of the coupling techniques discussed.

Wind turbine sound pressure level calculations at dwellings.

PubMed

Keith, Stephen E; Feder, Katya; Voicescu, Sonia A; Soukhovtsev, Victor; Denning, Allison; Tsang, Jason; Broner, Norm; Leroux, Tony; Richarz, Werner; van den Berg, Frits

2016-03-01

This paper provides calculations of outdoor sound pressure levels (SPLs) at dwellings for 10 wind turbine models, to support Health Canada's Community Noise and Health Study. Manufacturer supplied and measured wind turbine sound power levels were used to calculate outdoor SPL at 1238 dwellings using ISO [(1996). ISO 9613-2-Acoustics] and a Swedish noise propagation method. Both methods yielded statistically equivalent results. The A- and C-weighted results were highly correlated over the 1238 dwellings (Pearson's linear correlation coefficient r > 0.8). Calculated wind turbine SPLs were compared to ambient SPLs from other sources, estimated using guidance documents from the United States and Alberta, Canada.

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.

Estimation of the influence of radical effect in the proton beams using a combined approach with physical data and gel data

NASA Astrophysics Data System (ADS)

Haneda, K.

2016-04-01

The purpose of this study was to estimate an impact on radical effect in the proton beams using a combined approach with physical data and gel data. The study used two dosimeters: ionization chambers and polymer gel dosimeters. Polymer gel dosimeters have specific advantages when compared to other dosimeters. They can measure chemical reaction and they are at the same time a phantom that can map in three dimensions continuously and easily. First, a depth-dose curve for a 210 MeV proton beam measured using an ionization chamber and a gel dosimeter. Second, the spatial distribution of the physical dose was calculated by Monte Carlo code system PHITS: To verify of the accuracy of Monte Carlo calculation, and the calculation results were compared with experimental data of the ionization chamber. Last, to evaluate of the rate of the radical effect against the physical dose. The simulation results were compared with the measured depth-dose distribution and showed good agreement. The spatial distribution of a gel dose with threshold LET value of proton beam was calculated by the same simulation code. Then, the relative distribution of the radical effect was calculated from the physical dose and gel dose. The relative distribution of the radical effect was calculated at each depth as the quotient of relative dose obtained using physical and gel dose. The agreement between the relative distributions of the gel dosimeter and Radical effect was good at the proton beams.

A Comparison Between The NORCAT Rover Test Results and the ISRU Excavation System Model Predictions Results

NASA Technical Reports Server (NTRS)

Gallo, Christopher A.; Agui, Juan H.; Creager, Colin M.; Oravec, Heather A.

2012-01-01

An Excavation System Model has been written to simulate the collection and transportation of regolith on the moon. The calculations in this model include an estimation of the forces on the digging tool as a result of excavation into the regolith. Verification testing has been performed and the forces recorded from this testing were compared to the calculated theoretical data. The Northern Centre for Advanced Technology Inc. rovers were tested at the NASA Glenn Research Center Simulated Lunar Operations facility. This testing was in support of the In-Situ Resource Utilization program Innovative Partnership Program. Testing occurred in soils developed at the Glenn Research Center which are a mixture of different types of sands and whose soil properties have been well characterized. This testing is part of an ongoing correlation of actual field test data to the blade forces calculated by the Excavation System Model. The results from this series of tests compared reasonably with the predicted values from the code.

Use of continuous and grab sample data for calculating total maximum daily load (TMDL) in agricultural watersheds.

PubMed

Gulati, Shelly; Stubblefield, Ashley A; Hanlon, Jeremy S; Spier, Chelsea L; Stringfellow, William T

2014-03-01

Measuring the discharge of diffuse pollution from agricultural watersheds presents unique challenges. Flows in agricultural watersheds, particularly in Mediterranean climates, can be predominately irrigation runoff and exhibit large diurnal fluctuation in both volume and concentration. Flow and pollutant concentrations in these smaller watersheds dominated by human activity do not conform to a normal distribution and it is not clear if parametric methods are appropriate or accurate for load calculations. The objective of this study was to compare the accuracy of five load estimation methods to calculate pollutant loads from agricultural watersheds. Calculation of loads using results from discrete (grab) samples was compared with the true-load computed using in situ continuous monitoring measurements. A new method is introduced that uses a non-parametric measure of central tendency (the median) to calculate loads (median-load). The median-load method was compared to more commonly used parametric estimation methods which rely on using the mean as a measure of central tendency (mean-load and daily-load), a method that utilizes the total flow volume (volume-load), and a method that uses measure of flow at the time of sampling (instantaneous-load). Using measurements from ten watersheds in the San Joaquin Valley of California, the average percent error compared to the true-load for total dissolved solids (TDS) was 7.3% for the median-load, 6.9% for the mean-load, 6.9% for the volume-load, 16.9% for the instantaneous-load, and 18.7% for the daily-load methods of calculation. The results of this study show that parametric methods are surprisingly accurate, even for data that have starkly non-normal distributions and are highly skewed. Copyright © 2013 Elsevier Ltd. All rights reserved.

Metrological characterization of X-ray diffraction methods at different acquisition geometries for determination of crystallite size in nano-scale materials

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

Uvarov, Vladimir, E-mail: vladimiru@savion.huji.ac.il; Popov, Inna

2013-11-15

Crystallite size values were determined by X-ray diffraction methods for 183 powder samples. The tested size range was from a few to about several hundred nanometers. Crystallite size was calculated with direct use of the Scherrer equation, the Williamson–Hall method and the Rietveld procedure via the application of a series of commercial and free software. The results were statistically treated to estimate the significance of the difference in size resulting from these methods. We also estimated effect of acquisition conditions (Bragg–Brentano, parallel-beam geometry, step size, counting time) and data processing on the calculated crystallite size values. On the basis ofmore » the obtained results it is possible to conclude that direct use of the Scherrer equation, Williamson–Hall method and the Rietveld refinement employed by a series of software (EVA, PCW and TOPAS respectively) yield very close results for crystallite sizes less than 60 nm for parallel beam geometry and less than 100 nm for Bragg–Brentano geometry. However, we found that despite the fact that the differences between the crystallite sizes, which were calculated by various methods, are small by absolute values, they are statistically significant in some cases. The values of crystallite size determined from XRD were compared with those obtained by imaging in a transmission (TEM) and scanning electron microscopes (SEM). It was found that there was a good correlation in size only for crystallites smaller than 50 – 60 nm. Highlights: • The crystallite sizes for 183 nanopowders were calculated using different XRD methods • Obtained results were subject to statistical treatment • Results obtained with Bragg-Brentano and parallel beam geometries were compared • Influence of conditions of XRD pattern acquisition on results was estimated • Calculated by XRD crystallite sizes were compared with same obtained by TEM and SEM.« less

Calculating the electric field in real human head by transcranial magnetic stimulation with shield plate

NASA Astrophysics Data System (ADS)

Lu, Mai; Ueno, Shoogo

2009-04-01

In this paper, we present a transcranial magnetic stimulation (TMS) system by incorporating a conductive shield plate. The magnetic field, induced current density, and electric field in a real human head were calculated by impedance method and the results were compared with TMS without shielding. Our results show that the field localization can be improved by introducing a conductive shield plate; the stimulation magnitude (depth) in the brain is reduced comparing with the TMS without shielding. The strong magnetic field near the TMS coil is difficult to be efficiently shielded by a thinner conductive shield plate.

Born distorted-wave approximation applied to the H+ + He collisions at intermediate and high energies

NASA Astrophysics Data System (ADS)

Rahmanian, M.; Fathi, R.; Shojaei, F.

2017-11-01

The single-charge transfer process in collision of protons with helium atoms in their ground states is investigated. The model utilizes the second-order three-body Born distorted-wave approximation (BDW-3B) with correct Coulomb boundary conditions to calculate the differential and total cross sections at intermediate and high energies. The role of the passive electrons and electron-electron correlations are studied by comparing our results and the BDW-4B calculations with the complete perturbation potential. The present results are also compared with other theories, and the Thomas scattering mechanism is investigated. The obtained results are also compared with the recent experimental measurements. For the prior differential cross sections, the comparisons show better agreement with the experiments at smaller scattering angles. The agreement between the total cross sections and the BDW-4B results as well as the experimental data is good at higher impact energies.

Application of an unsteady-state model for predicting vertical temperature distribution to an existing atrium

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

Takemasa, Yuichi; Togari, Satoshi; Arai, Yoshinobu

1996-11-01

Vertical temperature differences tend to be great in a large indoor space such as an atrium, and it is important to predict variations of vertical temperature distribution in the early stage of the design. The authors previously developed and reported on a new simplified unsteady-state calculation model for predicting vertical temperature distribution in a large space. In this paper, this model is applied to predicting the vertical temperature distribution in an existing low-rise atrium that has a skylight and is affected by transmitted solar radiation. Detailed calculation procedures that use the model are presented with all the boundary conditions, andmore » analytical simulations are carried out for the cooling condition. Calculated values are compared with measured results. The results of the comparison demonstrate that the calculation model can be applied to the design of a large space. The effects of occupied-zone cooling are also discussed and compared with those of all-zone cooling.« less

Dynamic Stark broadening as the Dicke narrowing effect

NASA Astrophysics Data System (ADS)

Calisti, A.; Mossé, C.; Ferri, S.; Talin, B.; Rosmej, F.; Bureyeva, L. A.; Lisitsa, V. S.

2010-01-01

A very fast method to account for charged particle dynamics effects in calculations of spectral line shape emitted by plasmas is presented. This method is based on a formulation of the frequency fluctuation model (FFM), which provides an expression of the dynamic line shape as a functional of the static distribution of frequencies. Thus, the main numerical work rests on the calculation of the quasistatic Stark profile. This method for taking into account ion dynamics allows a very fast and accurate calculation of Stark broadening of atomic hydrogen high- n series emission lines. It is not limited to hydrogen spectra. Results on helium- β and Lyman- α lines emitted by argon in microballoon implosion experiment conditions compared with experimental data and simulation results are also presented. The present approach reduces the computer time by more than 2 orders of magnitude as compared with the original FFM with an improvement of the calculation precision, and it opens broad possibilities for its application in spectral line-shape codes.

a New Method for Calculating Fractal Dimensions of Porous Media Based on Pore Size Distribution

NASA Astrophysics Data System (ADS)

Xia, Yuxuan; Cai, Jianchao; Wei, Wei; Hu, Xiangyun; Wang, Xin; Ge, Xinmin

Fractal theory has been widely used in petrophysical properties of porous rocks over several decades and determination of fractal dimensions is always the focus of researches and applications by means of fractal-based methods. In this work, a new method for calculating pore space fractal dimension and tortuosity fractal dimension of porous media is derived based on fractal capillary model assumption. The presented work establishes relationship between fractal dimensions and pore size distribution, which can be directly used to calculate the fractal dimensions. The published pore size distribution data for eight sandstone samples are used to calculate the fractal dimensions and simultaneously compared with prediction results from analytical expression. In addition, the proposed fractal dimension method is also tested through Micro-CT images of three sandstone cores, and are compared with fractal dimensions by box-counting algorithm. The test results also prove a self-similar fractal range in sandstone when excluding smaller pores.

Simplified methods for calculating photodissociation rates

NASA Technical Reports Server (NTRS)

Shimazaki, T.; Ogawa, T.; Farrell, B. C.

1977-01-01

Simplified methods for calculating the transmission of solar UV radiation and the dissociation coefficients of various molecules are compared. A significant difference sometimes appears in calculations of the individual band, but the total transmission and the total dissociation coefficients integrated over the entire SR (solar radiation) band region agree well between the methods. The ambiguities in the solar flux data affect the calculated dissociation coefficients more strongly than does the method. A simpler method is developed for the purpose of reducing the computation time and computer memory size necessary for storing coefficients of the equations. The new method can reduce the computation time by a factor of more than 3 and the memory size by a factor of more than 50 compared with the Hudson-Mahle method, and yet the result agrees within 10 percent (in most cases much less) with the original Hudson-Mahle results, except for H2O and CO2. A revised method is necessary for these two molecules, whose absorption cross sections change very rapidly over the SR band spectral range.

Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives

NASA Astrophysics Data System (ADS)

Russo, Thomas V.; Martin, Richard L.; Hay, P. Jeffrey; Rappé, Anthony K.

1995-06-01

The application of analytic second derivative techniques to quantum chemical calculations using effective core potentials is discussed. Using a recent implementation of these techniques, the vibrational frequencies of transition metal compounds are calculated including the chlorides TiCl4, ZrCl4, and HfCl4, the oxochlorides CrO2Cl2, MoO2Cl2, WO2Cl2, and VOCl3, and the oxide OsO4. Results are compared to previous calculations and with experimental results.

Validation of a three-dimensional viscous analysis of axisymmetric supersonic inlet flow fields

NASA Technical Reports Server (NTRS)

Benson, T. J.; Anderson, B. H.

1983-01-01

A three-dimensional viscous marching analysis for supersonic inlets was developed. To verify this analysis several benchmark axisymmetric test configurations were studied and are compared to experimental data. Detailed two-dimensional results for shock-boundary layer interactions are presented for flows with and without boundary layer bleed. Three dimensional calculations of a cone at angle of attack and a full inlet at attack are also discussed and evaluated. Results of the calculations demonstrate the code's ability to predict complex flow fields and establish guidelines for future calculations using similar codes.

Studies on transonic Double Circular Arc (DCA) profiles of axial flow compressor calculations of profile design

NASA Astrophysics Data System (ADS)

Rugun, Y.; Zhaoyan, Q.

1986-05-01

In this paper, the concepts and methods for design of high-Mach-number airfoils of axial flow compressor are described. The correlation-equations of main parameters such as geometries of airfoil and cascade, stream parameters and wake characteristic parameters of compressor are provided. For obtaining the total pressure loss coefficients of cascade and adopting the simplified calculating method, several curves and charts are provided by authors. The testing results and calculating values are compared, and both the results are in better agreement.

Dart model for irradiation-induced swelling of dispersion fuel elements including aluminum-fuel interaction

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

Rest, J.; Hofman, G.L.

1997-06-01

The Dispersion Analysis Research Tool (DART) contains models for fission-gas induced fuel swelling, interaction of fuel with the matrix aluminum, resultant reaction-product swelling, and calculation of the stress gradient within the fuel particle. The effects of an aluminide shell on fuel particle swelling are evaluated. Validation of the model is demonstrated by a comparison of DART calculations of fuel swelling of U{sub 3}SiAl-Al and U{sub 3}Si{sub 2}-Al for various dispersion fuel element designs with the data. DART results are compared with data for fuel swelling Of U{sub 3}SiAl-Al in plate, tube, and rod configurations as a function of fission density.more » Plate and tube calculations were performed at a constant fuel temperature of 373 K and 518 K, respectively. An irradiation temperature of 518 K results in a calculated aluminide layer thickness for the Russian tube that is in the center of the measured range (16 {mu}m). Rod calculations were performed with a temperature gradient across the rod characterized by surface and central temperatures of 373 K and 423 K, respectively. The effective yield stress of irradiated Al matrix material and the aluminide was determined by comparing the results of DART calculations with postirradiation immersion volume measurement of U{sub 3}SiAl plates. The values for the effective yield stress were used in all subsequent simulations. The lower calculated fuel swelling in the rod-type element is due to an assumed biaxial stress state. Fuel swelling in plates results in plate thickness increase only. Likewise, in tubes, only the wall thickness increases. Irradiation experiments have shown that plate-type dispersion fuel elements can develop blisters or pillows at high U-235 burnup when fuel compounds exhibiting breakaway swelling are used at moderate to high fuel volume fractions. DART-calculated interaction layer thickness and fuel swelling follows the trends of the observations. 3 refs., 2 figs.« less

In vivo verification of radiation dose delivered to healthy tissue during radiotherapy for breast cancer

NASA Astrophysics Data System (ADS)

Lonski, P.; Taylor, M. L.; Hackworth, W.; Phipps, A.; Franich, R. D.; Kron, T.

2014-03-01

Different treatment planning system (TPS) algorithms calculate radiation dose in different ways. This work compares measurements made in vivo to the dose calculated at out-of-field locations using three different commercially available algorithms in the Eclipse treatment planning system. LiF: Mg, Cu, P thermoluminescent dosimeter (TLD) chips were placed with 1 cm build-up at six locations on the contralateral side of 5 patients undergoing radiotherapy for breast cancer. TLD readings were compared to calculations of Pencil Beam Convolution (PBC), Anisotropic Analytical Algorithm (AAA) and Acuros XB (XB). AAA predicted zero dose at points beyond 16 cm from the field edge. In the same region PBC returned an unrealistically constant result independent of distance and XB showed good agreement to measured data although consistently underestimated by ~0.1 % of the prescription dose. At points closer to the field edge XB was the superior algorithm, exhibiting agreement with TLD results to within 15 % of measured dose. Both AAA and PBC showed mixed agreement, with overall discrepancies considerably greater than XB. While XB is certainly the preferable algorithm, it should be noted that TPS algorithms in general are not designed to calculate dose at peripheral locations and calculation results in such regions should be treated with caution.

Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.

PubMed

Fu, Bina; Shan, Xiao; Zhang, Dong H; Clary, David C

2017-12-11

This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years. These calculations are useful because they provide highly accurate information on the dynamics of chemical reactions which can be compared in detail with experimental results. They also serve as quantum mechanical benchmarks for testing approximate theories which can more readily be applied to more complicated reactions. This review includes theories for calculating quantities such as rate constants which have many important scientific applications.

Comparison of Three Methods of Calculation, Experimental and Monte Carlo Simulation in Investigation of Organ Doses (Thyroid, Sternum, Cervical Vertebra) in Radioiodine Therapy

PubMed Central

Shahbazi-Gahrouei, Daryoush; Ayat, Saba

2012-01-01

Radioiodine therapy is an effective method for treating thyroid cancer carcinoma, but it has some affects on normal tissues, hence dosimetry of vital organs is important to weigh the risks and benefits of this method. The aim of this study is to measure the absorbed doses of important organs by Monte Carlo N Particle (MCNP) simulation and comparing the results of different methods of dosimetry by performing a t-paired test. To calculate the absorbed dose of thyroid, sternum, and cervical vertebra using the MCNP code, *F8 tally was used. Organs were simulated by using a neck phantom and Medical Internal Radiation Dosimetry (MIRD) method. Finally, the results of MCNP, MIRD, and Thermoluminescent dosimeter (TLD) measurements were compared by SPSS software. The absorbed dose obtained by Monte Carlo simulations for 100, 150, and 175 mCi administered 131I was found to be 388.0, 427.9, and 444.8 cGy for thyroid, 208.7, 230.1, and 239.3 cGy for sternum and 272.1, 299.9, and 312.1 cGy for cervical vertebra. The results of paired t-test were 0.24 for comparing TLD dosimetry and MIRD calculation, 0.80 for MCNP simulation and MIRD, and 0.19 for TLD and MCNP. The results showed no significant differences among three methods of Monte Carlo simulations, MIRD calculation and direct experimental dosimetry using TLD. PMID:23717806

Ion Transport through Membrane-Spanning Nanopores Studied by Molecular Dynamics Simulations and Continuum Electrostatics Calculations

PubMed Central

Peter, Christine; Hummer, Gerhard

2005-01-01

Narrow hydrophobic regions are a common feature of biological channels, with possible roles in ion-channel gating. We study the principles that govern ion transport through narrow hydrophobic membrane pores by molecular dynamics simulation of model membranes formed of hexagonally packed carbon nanotubes. We focus on the factors that determine the energetics of ion translocation through such nonpolar nanopores and compare the resulting free-energy barriers for pores with different diameters corresponding to the gating regions in closed and open forms of potassium channels. Our model system also allows us to compare the results from molecular dynamics simulations directly to continuum electrostatics calculations. Both simulations and continuum calculations show that subnanometer wide pores pose a huge free-energy barrier for ions, but a small increase in the pore diameter to ∼1 nm nearly eliminates that barrier. We also find that in those wider channels the ion mobility is comparable to that in the bulk phase. By calculating local electrostatic potentials, we show that the long range Coulomb interactions of ions are strongly screened in the wide water-filled channels. Whereas continuum calculations capture the overall energetics reasonably well, the local water structure, which is not accounted for in this model, leads to interesting effects such as the preference of hydrated ions to move along the pore wall rather than through the center of the pore. PMID:16006629

Radiation resistance of oxide dispersion strengthened alloys: Perspectives from in situ observations and rate theory calculations

DOE PAGES

Liu, Xiang; Miao, Yinbin; Li, Meimei; ...

2018-04-15

Here, in situ ion irradiation and rate theory calculations were employed to directly compare the radiation resistance of an oxide dispersion strengthened alloy with that of a conventional ferritic/martensitic alloy. Compared to the rapid buildup of dislocation loops, loop growth, and formation of network dislocations in the conventional ferritic/martensitic alloy, the superior radiation resistance of the oxide dispersion strengthened alloy is manifested by its stable dislocation structure under the same irradiation conditions. Thus, the results are consistent with rate theory calculations, which show that high-density nanoparticles can significantly reduce freely migrating defects and suppress the buildup of clustered defects.

An Analytical Quantum Model to Calculate Fluorescence Enhancement of a Molecule in Vicinity of a Sub-10 nm Metal Nanoparticle.

PubMed

Bagheri, Zahra; Massudi, Reza

2017-05-01

An analytical quantum model is used to calculate electrical permittivity of a metal nanoparticle located in an adjacent molecule. Different parameters, such as radiative and non-radiative decay rates, quantum yield, electrical field enhancement factor, and fluorescence enhancement are calculated by such a model and they are compared with those obtained by using the classical Drude model. It is observed that using an analytical quantum model presents a higher enhancement factor, up to 30%, as compared to classical model for nanoparticles smaller than 10 nm. Furthermore, the results are in better agreement with those experimentally realized.

Radiation resistance of oxide dispersion strengthened alloys: Perspectives from in situ observations and rate theory calculations

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

Liu, Xiang; Miao, Yinbin; Li, Meimei

Here, in situ ion irradiation and rate theory calculations were employed to directly compare the radiation resistance of an oxide dispersion strengthened alloy with that of a conventional ferritic/martensitic alloy. Compared to the rapid buildup of dislocation loops, loop growth, and formation of network dislocations in the conventional ferritic/martensitic alloy, the superior radiation resistance of the oxide dispersion strengthened alloy is manifested by its stable dislocation structure under the same irradiation conditions. Thus, the results are consistent with rate theory calculations, which show that high-density nanoparticles can significantly reduce freely migrating defects and suppress the buildup of clustered defects.

Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2017-06-13

We present an extension of our graphics processing units (GPU)-accelerated quantum chemistry package to employ OpenCL compute kernels, which can be executed on a wide range of computing devices like CPUs, Intel Xeon Phi, and AMD GPUs. Here, we focus on the use of AMD GPUs and discuss differences as compared to CUDA-based calculations on NVIDIA GPUs. First illustrative timings are presented for hybrid density functional theory calculations using serial as well as parallel compute environments. The results show that AMD GPUs are as fast or faster than comparable NVIDIA GPUs and provide a viable alternative for quantum chemical applications.

Core Ion Structures and Solvation Effects in Gas Phase [Sn(CO_{2})_{n}]^{-} Clusters

NASA Astrophysics Data System (ADS)

Thompson, Michael C.; Weber, J. Mathias

2017-06-01

We report infrared photodissociation spectra of [Sn(CO_{2})_{n}] (n=2-6) clusters. We explore core ion geometries through quantum chemical calculations and assign our experimental spectra through comparison with calculated vibrational frequencies. We discuss our results in the context of heterogeneous catalytic reduction of CO_{2}, and compare our results with previous work on other post-transition metal species.

Calculation of craters resulting from impact rupture of rock mass using pulse hydrodynamic problem formulation

NASA Astrophysics Data System (ADS)

Gorodilov, LV; Rasputina, TB

2018-03-01

A liquid–solid hydrodynamic model is used to determine shapes and sizes of craters generated by impact rupture of rocks. Near the impact location, rock is modeled by an ideal incompressible liquid, in the distance—by an absolute solid. The calculated data are compared with the experimental results obtained under impact treatment of marble by a wedge-shaped tool.

Deformed shell model calculations of half lives for β+/EC decay and 2ν β+β+/β+EC/ECEC decay in medium-heavy N~Z nuclei

NASA Astrophysics Data System (ADS)

Mishra, S.; Shukla, A.; Sahu, R.; Kota, V. K. B.

2008-08-01

The β+/EC half-lives of medium heavy N~Z nuclei with mass number A~64-80 are calculated within the deformed shell model (DSM) based on Hartree-Fock states by employing a modified Kuo interaction in (2p3/2,1f5/2,2p1/2,1g9/2) space. The DSM model has been quite successful in predicting many spectroscopic properties of N~Z medium heavy nuclei with A~64-80. The calculated β+/EC half-lives, for prolate and oblate shapes, compare well with the predictions of the calculations with Skyrme force by Sarriguren Going further, following recent searches, half-lives for 2ν β+β+/β+EC/ECEC decay for the nucleus Kr78 are calculated using DSM and the results compare well with QRPA predictions.

Correlation of predicted and measured thermal stresses on an advanced aircraft structure with similar materials

NASA Technical Reports Server (NTRS)

Jenkins, J. M.

1979-01-01

A laboratory heating test simulating hypersonic heating was conducted on a heat-sink type structure to provide basic thermal stress measurements. Six NASTRAN models utilizing various combinations of bar, shear panel, membrane, and plate elements were used to develop calculated thermal stresses. Thermal stresses were also calculated using a beam model. For a given temperature distribution there was very little variation in NASTRAN calculated thermal stresses when element types were interchanged for a given grid system. Thermal stresses calculated for the beam model compared similarly to the values obtained for the NASTRAN models. Calculated thermal stresses compared generally well to laboratory measured thermal stresses. A discrepancy of signifiance occurred between the measured and predicted thermal stresses in the skin areas. A minor anomaly in the laboratory skin heating uniformity resulted in inadequate temperature input data for the structural models.

Calculation of astrophysical S-factor and reaction rate in 12C(p, γ)13N reaction

NASA Astrophysics Data System (ADS)

Moghadasi, A.; Sadeghi, H.; Pourimani, R.

2018-02-01

The 12C(p, γ)13N reaction is the first process in the CNO cycle. Also it is a source of low-energy solar neutrinos in various neutrino experiments. Therefore, it is of high interest to gain data of the astrophysical S-factor in low energies. By applying Faddeev's method, we calculated wave functions for the bound state of 13N. Then the cross sections for resonance and non-resonance were calculated through using Breit-Wigner and direct capture cross section formulae, respectively. After that, we calculated the total S-factor and compared it with previous experimental data, revealing a good agreement altogether. Then, we extrapolated the S-factor in zero energy and the result was 1.32 ± 0.19 (keV.b). In the end, we calculated reaction rate and compared it with NACRE data.

Energy levels and radiative rates for transitions in Cr-like Co IV and Ni V

NASA Astrophysics Data System (ADS)

Aggarwal, K. M.; Bogdanovich, P.; Karpuškienė, R.; Keenan, F. P.; Kisielius, R.; Stancalie, V.

2016-01-01

We report calculations of energy levels and radiative rates (A-values) for transitions in Cr-like Co IV and Ni V. The quasi-relativistic Hartree-Fock (QRHF) code is adopted for calculating the data although GRASP (general-purpose relativistic atomic structure package) and flexible atomic code (FAC) have also been employed for comparison purposes. No radiative rates are available in the literature to compare with our results, but our calculated energies are in close agreement with those compiled by NIST for a majority of the levels. However, there are discrepancies for a few levels of up to 3%. The A-values are listed for all significantly contributing E1, E2 and M1 transitions, and the corresponding lifetimes reported, although unfortunately no previous theoretical or experimental results exist to compare with our data.

Photoelectron Angular Distributions of Transition Metal Dioxide Anions - a joint experimental and theoretical study

NASA Astrophysics Data System (ADS)

Iordanov, Ivan; Gunaratne, Dasitha; Harmon, Christopher; Sofo, Jorge; Castleman, A. W., Jr.

2012-02-01

Angular-resolved photoelectron spectroscopy (PES) studies of the MO2- (M=Ti, Zr, Hf, Co, Rh) clusters are presented for the first time along with theoretical calculations of their properties. We confirm previously reported non-angular PES results for the vertical detachment energies (VDE), vibrational energies and geometric structures of these clusters and further explore the effect of the 'lanthanide contraction' on the MO2- clusters by comparing the electronic spectra of 4d and 5d transition metal dioxides. Angular-resolved PES provides the angular momentum contributions to the HOMO of these clusters and we use theoretical calculations to examine the HOMO and compare to our experimental results. First-principles calculations are done using both density functional theory (DFT) and the coupled-cluster, singles, doubles and triples (CCSD(T)) methods.

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

Heintz, P; Heintz, B; Sandoval, D

Purpose: Computerized radiation therapy treatment planning is performed on almost all patients today. However it is seldom used for laboratory irradiations. The first objective is to assess whether modern radiation therapy treatment planning (RTP) systems accurately predict the subject dose by comparing in vivo and decedent dose measurements to calculated doses. The other objective is determine the importance of using a RTP system for laboratory irradiations. Methods: 5 MOSFET radiation dosimeters were placed enterically in each subject (2 sedated Rhesus Macaques) to measure the absorbed dose at 5 levels (carina, lung, heart, liver and rectum) during whole body irradiation. Themore » subjects were treated with large opposed lateral fields and extended distances to cover the entire subject using a Varian 600C linac. CT simulation was performed ante-mortem (AM) and post-mortem (PM). To compare AM and PM doses, calculation points were placed at the location of each dosimeter in the treatment plan. The measured results were compared to the results using Varian Eclipse and Prowess Panther RTP systems. Results: The Varian and Prowess treatment planning system agreed to within in +1.5% for both subjects. However there were significant differences between the measured and calculated doses. For both animals the calculated central axis dose was higher than prescribed by 3–5%. This was caused in part by inaccurate measurement of animal thickness at the time of irradiation. For one subject the doses ranged from 4% to 7% high and the other subject the doses ranged 7% to 14% high when compared to the RTP doses. Conclusions: Our results suggest that using proper CT RTP system can more accurately deliver the prescribed dose to laboratory subjects. It also shows that there is significant dose variation in such subjects when inhomogeneities are not considered in the planning process.« less

Rendering the "Not-So-Simple" Pendulum Experimentally Accessible.

ERIC Educational Resources Information Center

Jackson, David P.

1996-01-01

Presents three methods for obtaining experimental data related to acceleration of a simple pendulum. Two of the methods involve angular position measurements and the subsequent calculation of the acceleration while the third method involves a direct measurement of the acceleration. Compares these results with theoretical calculations and…

Introduction of a method for presenting health-based impacts of the emission from products, based on emission measurements of materials used in manufacturing of the products

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

Jørgensen, Rikke Bramming, E-mail: rikke.jorgensen@iot.ntnu.no

A method for presenting the health impact of emissions from furniture is introduced, which could be used in the context of environmental product declarations. The health impact is described by the negative indoor air quality potential, the carcinogenic potential, the mutagenic and reprotoxic potential, the allergenic potential, and the toxicological potential. An experimental study of emissions from four pieces of furniture is performed by testing both the materials used for production of the furniture and the complete piece of furniture, in order to compare the results gained by adding emissions of material with results gained from testing the finished piecemore » of furniture. Calculating the emission from a product based on the emission from materials used in the manufacture of the product is a new idea. The relation between calculated results and measured results from the same products differ between the four pieces of furniture tested. Large differences between measured and calculated values are seen for leather products. More knowledge is needed to understand why these differences arise. Testing materials allows us to compare different suppliers of the same material. Four different foams and three different timber materials are tested, and the results vary between materials of the same type. If the manufacturer possesses this type of knowledge of the materials from the subcontractors it could be used as a selection criterion according to production of low emission products. -- Highlights: • A method for presenting health impact of emissions is introduced. • An experimental study of emissions from four pieces of furniture is performed. • Health impact is calculated based on sum of contribution from the materials used. • Calculated health impact is compared to health impact of the manufactured product. • The results show that health impact could be useful in product development and for presentation in EPDs.« less

On the numerical calculation of hydrodynamic shock waves in atmospheres by an FCT method

NASA Astrophysics Data System (ADS)

Schmitz, F.; Fleck, B.

1993-11-01

The numerical calculation of vertically propagating hydrodynamic shock waves in a plane atmosphere by the ETBFCT-version of the Flux Corrected Transport (FCT) method by Boris and Book is discussed. The results are compared with results obtained by a characteristic method with shock fitting. We show that the use of the internal energy density as a dependent variable instead of the total energy density can give very inaccurate results. Consequent discretization rules for the gravitational source terms are derived. The improvement of the results by an additional iteration step is discussed. It appears that the FCT method is an excellent method for the accurate calculation of shock waves in an atmosphere.

Use of Fluka to Create Dose Calculations

NASA Technical Reports Server (NTRS)

Lee, Kerry T.; Barzilla, Janet; Townsend, Lawrence; Brittingham, John

2012-01-01

Monte Carlo codes provide an effective means of modeling three dimensional radiation transport; however, their use is both time- and resource-intensive. The creation of a lookup table or parameterization from Monte Carlo simulation allows users to perform calculations with Monte Carlo results without replicating lengthy calculations. FLUKA Monte Carlo transport code was used to develop lookup tables and parameterizations for data resulting from the penetration of layers of aluminum, polyethylene, and water with areal densities ranging from 0 to 100 g/cm^2. Heavy charged ion radiation including ions from Z=1 to Z=26 and from 0.1 to 10 GeV/nucleon were simulated. Dose, dose equivalent, and fluence as a function of particle identity, energy, and scattering angle were examined at various depths. Calculations were compared against well-known results and against the results of other deterministic and Monte Carlo codes. Results will be presented.

Experiences with leak rate calculations methods for LBB application

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

Grebner, H.; Kastner, W.; Hoefler, A.

1997-04-01

In this paper, three leak rate computer programs for the application of leak before break analysis are described and compared. The programs are compared to each other and to results of an HDR Reactor experiment and two real crack cases. The programs analyzed are PIPELEAK, FLORA, and PICEP. Generally, the different leak rate models are in agreement. To obtain reasonable agreement between measured and calculated leak rates, it was necessary to also use data from detailed crack investigations.

Comparing biomarker measurements to a normal range: when to use standard error of the mean (SEM) or standard deviation (SD) confidence intervals tests.

PubMed

Pleil, Joachim D

2016-01-01

This commentary is the second of a series outlining one specific concept in interpreting biomarkers data. In the first, an observational method was presented for assessing the distribution of measurements before making parametric calculations. Here, the discussion revolves around the next step, the choice of using standard error of the mean or the calculated standard deviation to compare or predict measurement results.

Comparison of calculated and measured model rotor loading and wake geometry

NASA Technical Reports Server (NTRS)

Johnson, W.

1980-01-01

The calculated blade bound circulation and wake geometry are compared with measured results for a model helicopter rotor in hover and forward flight. Hover results are presented for rectangular tip and ogee tip planform blades. The correlation is quite good when the measured wake geometry characteristics are used in the analysis. Available prescribed wake geometry models are found to give fair predictions of the loading, but they do not produce a reasonable prediction of the induced power. Forward flight results are presented for twisted and untwisted blades. Fair correlation between measurements and calculations is found for the bound circulation distribution on the advancing side. The tip vortex geometry in the vicinity of the advancing blade in forward flight was predicted well by the free wake calculation used, although the wake geometry did not have a significant influence on the calculated loading and performance for the cases considered.

Comparison of results of experimental research with numerical calculations of a model one-sided seal

NASA Astrophysics Data System (ADS)

Joachimiak, Damian; Krzyślak, Piotr

2015-06-01

Paper presents the results of experimental and numerical research of a model segment of a labyrinth seal for a different wear level. The analysis covers the extent of leakage and distribution of static pressure in the seal chambers and the planes upstream and downstream of the segment. The measurement data have been compared with the results of numerical calculations obtained using commercial software. Based on the flow conditions occurring in the area subjected to calculations, the size of the mesh defined by parameter y+ has been analyzed and the selection of the turbulence model has been described. The numerical calculations were based on the measurable thermodynamic parameters in the seal segments of steam turbines. The work contains a comparison of the mass flow and distribution of static pressure in the seal chambers obtained during the measurement and calculated numerically in a model segment of the seal of different level of wear.

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

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

Jakobtorweihen, S., E-mail: jakobtorweihen@tuhh.de; Ingram, T.; Gerlach, T.

2014-07-28

Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realisticmore » solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.« less

Calculation of the dielectric properties of semiconductors

NASA Astrophysics Data System (ADS)

Engel, G. E.; Farid, Behnam

1992-12-01

We report on numerical calculations of the dynamical dielectric function in silicon, using a continued-fraction expansion of the polarizability and a recently proposed representation of the inverse dielectric function in terms of plasmonlike excitations. A number of important technical refinements to further improve the computational efficiency of the method are introduced, making the ab initio calculation of the full energy dependence of the dielectric function comparable in cost to calculation of its static value. Physical results include the observation of previously unresolved features in the random-phase approximated dielectric function and its inverse within the framework of density-functional theory in the local-density approximation, which may be accessible to experiment. We discuss the dispersion of plasmon energies in silicon along the Λ and Δ directions and find improved agreement with experiment compared to earlier calculations. We also present quantitative evidence indicating the degree of violation of the Johnson f-sum rule for the dielectric function due to the nonlocality of the one-electron potential used in the underlying band-structure calculations.

TrackEtching - A Java based code for etched track profile calculations in SSNTDs

NASA Astrophysics Data System (ADS)

Muraleedhara Varier, K.; Sankar, V.; Gangadathan, M. P.

2017-09-01

A java code incorporating a user friendly GUI has been developed to calculate the parameters of chemically etched track profiles of ion-irradiated solid state nuclear track detectors. Huygen's construction of wavefronts based on secondary wavelets has been used to numerically calculate the etched track profile as a function of the etching time. Provision for normal incidence and oblique incidence on the detector surface has been incorporated. Results in typical cases are presented and compared with experimental data. Different expressions for the variation of track etch rate as a function of the ion energy have been utilized. The best set of values of the parameters in the expressions can be obtained by comparing with available experimental data. Critical angle for track development can also be calculated using the present code.

Calculation of surface enthalpy of solids from an ab initio electronegativity based model: case of ice.

PubMed

Douillard, J M; Henry, M

2003-07-15

A very simple route to calculation of the surface energy of solids is proposed because this value is very difficult to determine experimentally. The first step is the calculation of the attractive part of the electrostatic energy of crystals. The partial charges used in this calculation are obtained by using electronegativity equalization and scales of electronegativity and hardness deduced from physical characteristics of the atom. The lattice energies of the infinite crystal and of semi-infinite layers are then compared. The difference is related to the energy of cohesion and then to the surface energy. Very good results are obtained with ice, if one compares with the surface energy of liquid water, which is generally considered a good approximation of the surface energy of ice.

A Method of Calculating Motion Error in a Linear Motion Bearing Stage

PubMed Central

Khim, Gyungho; Park, Chun Hong; Oh, Jeong Seok

2015-01-01

We report a method of calculating the motion error of a linear motion bearing stage. The transfer function method, which exploits reaction forces of individual bearings, is effective for estimating motion errors; however, it requires the rail-form errors. This is not suitable for a linear motion bearing stage because obtaining the rail-form errors is not straightforward. In the method described here, we use the straightness errors of a bearing block to calculate the reaction forces on the bearing block. The reaction forces were compared with those of the transfer function method. Parallelism errors between two rails were considered, and the motion errors of the linear motion bearing stage were measured and compared with the results of the calculations, revealing good agreement. PMID:25705715

Stereotactic, Single-Dose Irradiation of Lung Tumors: A Comparison of Absolute Dose and Dose Distribution Between Pencil Beam and Monte Carlo Algorithms Based on Actual Patient CT Scans

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

Chen Huixiao; Lohr, Frank; Fritz, Peter

2010-11-01

Purpose: Dose calculation based on pencil beam (PB) algorithms has its shortcomings predicting dose in tissue heterogeneities. The aim of this study was to compare dose distributions of clinically applied non-intensity-modulated radiotherapy 15-MV plans for stereotactic body radiotherapy between voxel Monte Carlo (XVMC) calculation and PB calculation for lung lesions. Methods and Materials: To validate XVMC, one treatment plan was verified in an inhomogeneous thorax phantom with EDR2 film (Eastman Kodak, Rochester, NY). Both measured and calculated (PB and XVMC) dose distributions were compared regarding profiles and isodoses. Then, 35 lung plans originally created for clinical treatment by PB calculationmore » with the Eclipse planning system (Varian Medical Systems, Palo Alto, CA) were recalculated by XVMC (investigational implementation in PrecisePLAN [Elekta AB, Stockholm, Sweden]). Clinically relevant dose-volume parameters for target and lung tissue were compared and analyzed statistically. Results: The XVMC calculation agreed well with film measurements (<1% difference in lateral profile), whereas the deviation between PB calculation and film measurements was up to +15%. On analysis of 35 clinical cases, the mean dose, minimal dose and coverage dose value for 95% volume of gross tumor volume were 1.14 {+-} 1.72 Gy, 1.68 {+-} 1.47 Gy, and 1.24 {+-} 1.04 Gy lower by XVMC compared with PB, respectively (prescription dose, 30 Gy). The volume covered by the 9 Gy isodose of lung was 2.73% {+-} 3.12% higher when calculated by XVMC compared with PB. The largest differences were observed for small lesions circumferentially encompassed by lung tissue. Conclusions: Pencil beam dose calculation overestimates dose to the tumor and underestimates lung volumes exposed to a given dose consistently for 15-MV photons. The degree of difference between XVMC and PB is tumor size and location dependent. Therefore XVMC calculation is helpful to further optimize treatment planning.« less

Radiative Heating Methodology for the Huygens Probe

NASA Technical Reports Server (NTRS)

Johnston, Christopher O.; Hollis, Brian R.; Sutton, Kenneth

2007-01-01

The radiative heating environment for the Huygens probe near peak heating conditions for Titan entry is investigated in this paper. The task of calculating the radiation-coupled flowfield, accounting for non-Boltzmann and non-optically thin radiation, is simplified to a rapid yet accurate calculation. This is achieved by using the viscous-shock layer (VSL) technique for the stagnation-line flowfield calculation and a modified smeared rotational band (SRB) model for the radiation calculation. These two methods provide a computationally efficient alternative to a Navier-Stokes flowfield and line-by-line radiation calculation. The results of the VSL technique are shown to provide an excellent comparison with the Navier-Stokes results of previous studies. It is shown that a conventional SRB approach is inadequate for the partially optically-thick conditions present in the Huygens shock-layer around the peak heating trajectory points. A simple modification is proposed to the SRB model that improves its accuracy in these partially optically-thick conditions. This modified approach, labeled herein as SRBC, is compared throughout this study with a detailed line-by-line (LBL) calculation and is shown to compare within 5% in all cases. The SRBC method requires many orders-of-magnitude less computational time than the LBL method, which makes it ideal for coupling to the flowfield. The application of a collisional-radiative (CR) model for determining the population of the CN electronic states, which govern the radiation for Huygens entry, is discussed and applied. The non-local absorption term in the CR model is formulated in terms of an escape factor, which is then curve-fit with temperature. Although the curve-fit is an approximation, it is shown to compare well with the exact escape factor calculation, which requires a computationally intensive iteration procedure.

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.

Search for neutrino transitions to sterile states using an intense beta source

NASA Astrophysics Data System (ADS)

Oralbaev, A. Yu.; Skorokhvatov, M. D.; Titov, O. A.

2017-11-01

The results of beta spectrum calculations for two 144Pr decay branches are presented, which are of interest for reconstructing the spectrum of antineutrinos from the 144Ce-144Pr source to be used in the SOX experiment on the search for sterile neutrinos. The main factors affecting the beta spectrum are analyzed, their calculation methods are given, and calculations are compared with experiment.

Simplified Calculation Model and Experimental Study of Latticed Concrete-Gypsum Composite Panels

PubMed Central

Jiang, Nan; Ma, Shaochun

2015-01-01

In order to address the performance complexity of the various constituent materials of (dense-column) latticed concrete-gypsum composite panels and the difficulty in the determination of the various elastic constants, this paper presented a detailed structural analysis of the (dense-column) latticed concrete-gypsum composite panel and proposed a feasible technical solution to simplified calculation. In conformity with mechanical rules, a typical panel element was selected and divided into two homogenous composite sub-elements and a secondary homogenous element, respectively for solution, thus establishing an equivalence of the composite panel to a simple homogenous panel and obtaining the effective formulas for calculating the various elastic constants. Finally, the calculation results and the experimental results were compared, which revealed that the calculation method was correct and reliable and could meet the calculation needs of practical engineering and provide a theoretical basis for simplified calculation for studies on composite panel elements and structures as well as a reference for calculations of other panels. PMID:28793631

Simplified Calculation Model and Experimental Study of Latticed Concrete-Gypsum Composite Panels.

PubMed

Jiang, Nan; Ma, Shaochun

2015-10-27

In order to address the performance complexity of the various constituent materials of (dense-column) latticed concrete-gypsum composite panels and the difficulty in the determination of the various elastic constants, this paper presented a detailed structural analysis of the (dense-column) latticed concrete-gypsum composite panel and proposed a feasible technical solution to simplified calculation. In conformity with mechanical rules, a typical panel element was selected and divided into two homogenous composite sub-elements and a secondary homogenous element, respectively for solution, thus establishing an equivalence of the composite panel to a simple homogenous panel and obtaining the effective formulas for calculating the various elastic constants. Finally, the calculation results and the experimental results were compared, which revealed that the calculation method was correct and reliable and could meet the calculation needs of practical engineering and provide a theoretical basis for simplified calculation for studies on composite panel elements and structures as well as a reference for calculations of other panels.

Direct versus indirect many-body methods for calculating vertical electron affinities: applications to F -, OH - , NH 2-, CN -, Cl -, SH - and PH 2-

NASA Astrophysics Data System (ADS)

Ortiz, J. V.

1987-05-01

Electron propagator theory (EPT) is applied to calculating vertical ionization energies of the anions F -, Cl -, OH -,SH -, NH 2-, PH 2- and CN -. Third-order and outer valence approximation (OVA) quasiparticle calculations are compared with ΔMBPT(4) (MBPT, many-body perturbation theory) results using the same basis sets. Agreement with experiment is satisfactory for EPT calculations except for F - and OH -, while the ΔMBPT treatments fail for CN -. EPT(OVA) estimates are reliable when the discrepancy between second- and third-order results is small. Computational aspects are discussed, showing relative merits of direct and indirect methods for evaluating electron binding energies.

Comparison of Hansen--Roach and ENDF/B-IV cross sections for $sup 233$U criticality calculations

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

McNeany, S. R.; Jenkins, J. D.

A comparison is made between criticality calculations performed using ENDF/B-IV cross sections and the 16-group Hansen-- Roach library at ORNL. The area investigated is homogeneous systems of highly enriched $sup 233$U in simple geometries. Calculations are compared with experimental data for a wide range of H/$sup 233$U ratios. Results show that calculations of k/sub eff/ made with the Hansen--Roach cross sections agree within 1.5 percent for the experiments considered. Results using ENDF/B-IV cross sections were in good agreement for well-thermalized systems, but discrepancies up to 7 percent in k/sub eff/ were observed in fast and epithermal systems. (auth)

An optimized method to calculate error correction capability of tool influence function in frequency domain

NASA Astrophysics Data System (ADS)

Wang, Jia; Hou, Xi; Wan, Yongjian; Shi, Chunyan

2017-10-01

An optimized method to calculate error correction capability of tool influence function (TIF) in certain polishing conditions will be proposed based on smoothing spectral function. The basic mathematical model for this method will be established in theory. A set of polishing experimental data with rigid conformal tool is used to validate the optimized method. The calculated results can quantitatively indicate error correction capability of TIF for different spatial frequency errors in certain polishing conditions. The comparative analysis with previous method shows that the optimized method is simpler in form and can get the same accuracy results with less calculating time in contrast to previous method.

Calculation of recoil implantation profiles using known range statistics

NASA Technical Reports Server (NTRS)

Fung, C. D.; Avila, R. E.

1985-01-01

A method has been developed to calculate the depth distribution of recoil atoms that result from ion implantation onto a substrate covered with a thin surface layer. The calculation includes first order recoils considering projected range straggles, and lateral straggles of recoils but neglecting lateral straggles of projectiles. Projectile range distributions at intermediate energies in the surface layer are deduced from look-up tables of known range statistics. A great saving of computing time and human effort is thus attained in comparison with existing procedures. The method is used to calculate recoil profiles of oxygen from implantation of arsenic through SiO2 and of nitrogen from implantation of phosphorus through Si3N4 films on silicon. The calculated recoil profiles are in good agreement with results obtained by other investigators using the Boltzmann transport equation and they also compare very well with available experimental results in the literature. The deviation between calculated and experimental results is discussed in relation to lateral straggles. From this discussion, a range of surface layer thickness for which the method applies is recommended.

A one-dimensional model for gas-solid heat transfer in pneumatic conveying

NASA Astrophysics Data System (ADS)

Smajstrla, Kody Wayne

A one-dimensional ODE model reduced from a two-fluid model of a higher dimensional order is developed to study dilute, two-phase (air and solid particles) flows with heat transfer in a horizontal pneumatic conveying pipe. Instead of using constant air properties (e.g., density, viscosity, thermal conductivity) evaluated at the initial flow temperature and pressure, this model uses an iteration approach to couple the air properties with flow pressure and temperature. Multiple studies comparing the use of constant or variable air density, viscosity, and thermal conductivity are conducted to study the impact of the changing properties to system performance. The results show that the fully constant property calculation will overestimate the results of the fully variable calculation by 11.4%, while the constant density with variable viscosity and thermal conductivity calculation resulted in an 8.7% overestimation, the constant viscosity with variable density and thermal conductivity overestimated by 2.7%, and the constant thermal conductivity with variable density and viscosity calculation resulted in a 1.2% underestimation. These results demonstrate that gas properties varying with gas temperature can have a significant impact on a conveying system and that the varying density accounts for the majority of that impact. The accuracy of the model is also validated by comparing the simulation results to the experimental values found in the literature.

Calculation method for laser radar cross sections of rotationally symmetric targets.

PubMed

Cao, Yunhua; Du, Yongzhi; Bai, Lu; Wu, Zhensen; Li, Haiying; Li, Yanhui

2017-07-01

The laser radar cross section (LRCS) is a key parameter in the study of target scattering characteristics. In this paper, a practical method for calculating LRCSs of rotationally symmetric targets is presented. Monostatic LRCSs for four kinds of rotationally symmetric targets (cone, rotating ellipsoid, super ellipsoid, and blunt cone) are calculated, and the results verify the feasibility of the method. Compared with the results for the triangular patch method, the correctness of the method is verified, and several advantages of the method are highlighted. For instance, the method does not require geometric modeling and patch discretization. The method uses a generatrix model and double integral, and its calculation is concise and accurate. This work provides a theory analysis for the rapid calculation of LRCS for common basic targets.

Calculation of the effective dose from natural radioactivity in soil using MCNP code.

PubMed

Krstic, D; Nikezic, D

2010-01-01

Effective dose delivered by photon emitted from natural radioactivity in soil was calculated in this work. Calculations have been done for the most common natural radionuclides in soil (238)U, (232)Th series and (40)K. A ORNL human phantoms and the Monte Carlo transport code MCNP-4B were employed to calculate the energy deposited in all organs. The effective dose was calculated according to ICRP 74 recommendations. Conversion factors of effective dose per air kerma were determined. Results obtained here were compared with other authors. Copyright 2009 Elsevier Ltd. All rights reserved.

Equivalent Circuit Parameter Calculation of Interior Permanent Magnet Motor Involving Iron Loss Resistance Using Finite Element Method

NASA Astrophysics Data System (ADS)

Yamazaki, Katsumi

In this paper, we propose a method to calculate the equivalent circuit parameters of interior permanent magnet motors including iron loss resistance using the finite element method. First, the finite element analysis considering harmonics and magnetic saturation is carried out to obtain time variations of magnetic fields in the stator and the rotor core. Second, the iron losses of the stator and the rotor are calculated from the results of the finite element analysis with the considerations of harmonic eddy current losses and the minor hysteresis losses of the core. As a result, we obtain the equivalent circuit parameters i.e. the d-q axis inductance and the iron loss resistance as functions of operating condition of the motor. The proposed method is applied to an interior permanent magnet motor to calculate the characteristics based on the equivalent circuit obtained by the proposed method. The calculated results are compared with the experimental results to verify the accuracy.

MCNP-based computational model for the Leksell gamma knife.

PubMed

Trnka, Jiri; Novotny, Josef; Kluson, Jaroslav

2007-01-01

We have focused on the usage of MCNP code for calculation of Gamma Knife radiation field parameters with a homogenous polystyrene phantom. We have investigated several parameters of the Leksell Gamma Knife radiation field and compared the results with other studies based on EGS4 and PENELOPE code as well as the Leksell Gamma Knife treatment planning system Leksell GammaPlan (LGP). The current model describes all 201 radiation beams together and simulates all the sources in the same time. Within each beam, it considers the technical construction of the source, the source holder, collimator system, the spherical phantom, and surrounding material. We have calculated output factors for various sizes of scoring volumes, relative dose distributions along basic planes including linear dose profiles, integral doses in various volumes, and differential dose volume histograms. All the parameters have been calculated for each collimator size and for the isocentric configuration of the phantom. We have found the calculated output factors to be in agreement with other authors' works except the case of 4 mm collimator size, where averaging over the scoring volume and statistical uncertainties strongly influences the calculated results. In general, all the results are dependent on the choice of the scoring volume. The calculated linear dose profiles and relative dose distributions also match independent studies and the Leksell GammaPlan, but care must be taken about the fluctuations within the plateau, which can influence the normalization, and accuracy in determining the isocenter position, which is important for comparing different dose profiles. The calculated differential dose volume histograms and integral doses have been compared with data provided by the Leksell GammaPlan. The dose volume histograms are in good agreement as well as integral doses calculated in small calculation matrix volumes. However, deviations in integral doses up to 50% can be observed for large volumes such as for the total skull volume. The differences observed in treatment of scattered radiation between the MC method and the LGP may be important in this case. We have also studied the influence of differential direction sampling of primary photons and have found that, due to the anisotropic sampling, doses around the isocenter deviate from each other by up to 6%. With caution about the details of the calculation settings, it is possible to employ the MCNP Monte Carlo code for independent verification of the Leksell Gamma Knife radiation field properties.

Surface dose measurement with Gafchromic EBT3 film for intensity modulated radiotherapy technique

NASA Astrophysics Data System (ADS)

Akbas, Ugur; Kesen, Nazmiye Donmez; Koksal, Canan; Okutan, Murat; Demir, Bayram; Becerir, Hatice Bilge

2017-09-01

Accurate dose measurement in the buildup region is extremely difficult. Studies have reported that treatment planning systems (TPS) cannot calculate surface dose accurately. The aim of the study was to compare the film measurements and TPS calculations for surface dose in head and neck cancer treatment using intensity modulated radiation therapy (IMRT). IMRT plans were generated for 5 head and neck cancer patients by using Varian Eclipse TPS. Quality assurance (QA) plans of these IMRT plans were created on rando phantoms for surface dose measurements. EBT3 films were cut in size of 2.5 x 2.5 cm2 and placed on the left side, right side and the center of larynx and then the films were irradiated with 6 MV photon beams. The measured doses were compared with TPS. The results of TPS calculations were found to be lower compared to the EBT3 film measurements at all selected points. The lack of surface dose calculation in TPS should be considered while evaluating the radiotherapy plans.

Development of Quantum Chemical Method to Calculate Half Maximal Inhibitory Concentration (IC50 ).

PubMed

Bag, Arijit; Ghorai, Pradip Kr

2016-05-01

Till date theoretical calculation of the half maximal inhibitory concentration (IC50 ) of a compound is based on different Quantitative Structure Activity Relationship (QSAR) models which are empirical methods. By using the Cheng-Prusoff equation it may be possible to compute IC50 , but this will be computationally very expensive as it requires explicit calculation of binding free energy of an inhibitor with respective protein or enzyme. In this article, for the first time we report an ab initio method to compute IC50 of a compound based only on the inhibitor itself where the effect of the protein is reflected through a proportionality constant. By using basic enzyme inhibition kinetics and thermodynamic relations, we derive an expression of IC50 in terms of hydrophobicity, electric dipole moment (μ) and reactivity descriptor (ω) of an inhibitor. We implement this theory to compute IC50 of 15 HIV-1 capsid inhibitors and compared them with experimental results and available other QASR based empirical results. Calculated values using our method are in very good agreement with the experimental values compared to the values calculated using other methods. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Study on prestressed concrete reactor vessel structures. II-5: Crack analysis by three dimensional finite elements method of 1/20 multicavity type PCRV subjected to internal pressure

NASA Technical Reports Server (NTRS)

1978-01-01

A three-dimensional finite elements analysis is reported of the nonlinear behavior of PCRV subjected to internal pressure by comparing calculated results with test results. As the first stage, an analysis considering the nonlinearity of cracking in concrete was attempted. As a result, it is found possible to make an analysis up to three times the design pressure (50 kg/sqcm), and calculated results agree well with test results.

Nucleon form factors in generalized parton distributions at high momentum transfers

NASA Astrophysics Data System (ADS)

Sattary Nikkhoo, Negin; Shojaei, Mohammad Reza

2018-05-01

This paper aims at calculating the elastic form factors for a nucleon by considering the extended Regge and modified Gaussian ansatzes based on the generalized parton distributions. To reach this goal, we have considered three different parton distribution functions (PDFs) and have compared the obtained results among them for high momentum transfer ranges. Minimum free parameters have been applied in our parametrization. After achieving the form factors, we calculate the electric radius and the transversely unpolarized and polarized densities for the nucleon. Furthermore, we obtain the impact-parameter-dependent PDFs. Finally, we compare our obtained data with the results of previous studies.

CLAES blocker filter rejection requirements. [Cryogenic Limb Array Etalon Spectrometer

NASA Technical Reports Server (NTRS)

James, T. C.; Kumer, J. B.; Roche, A. E.; Sterritt, L. W.; Uplinger, W. G.

1986-01-01

Some details of the calculations of out-of-band spectral rejection requirements for the CLAES blocker filters are described. For a particular blocker centered within an etalon bandpass, the signal to be expected when a particular etalon transmission peak is centered at the central wavelength of the blocker filter is calculated. This signal is compared with the total signal arising from all other transmission peaks within the etalon bandpass and all of the radiation from the entire spectrum outside of the etalon bandpass. The results for a few of the blocker filters are listed, and the design goals are compared with theoretical design results.

Model potentials for main group elements Li through Rn

NASA Astrophysics Data System (ADS)

Sakai, Yoshiko; Miyoshi, Eisaku; Klobukowski, Mariusz; Huzinaga, Sigeru

1997-05-01

Model potential (MP) parameters and valence basis sets were systematically determined for the main group elements Li through Rn. For alkali and alkaline-earth metal atoms, the outermost core (n-1)p electrons were treated explicitly together with the ns valence electrons. For the remaining atoms, only the valence ns and np electrons were treated explicitly. The major relativistic effects at the level of Cowan and Griffin's quasi-relativistic Hartree-Fock method (QRHF) were incorporated in the MPs for all atoms heavier than Kr. The valence orbitals thus obtained have inner nodal structure. The reliability of the MP method was tested in calculations for X-, X, and X+ (X=Br, I, and At) at the SCF level and the results were compared with the corresponding values given by the numerical HF (or QRHF) calculations. Calculations that include electron correlation were done for X-, X, and X+ (X=Cl and Br) at the SDCI level and for As2 at the CASSCF and MRSDCI levels. These results were compared with those of all-electron (AE) calculations using the well-tempered basis sets. Close agreement between the MP and AE results was obtained at all levels of the treatment.

The principal Hugoniot of Mg2SiO4 to 950 GPa

NASA Astrophysics Data System (ADS)

Townsend, J. P.; Root, S.; Shulenburger, L.; Lemke, R. W.; Kraus, R. G.; Jacobsen, S. B.; Spaulding, D.; Davies, E.; Stewart, S. T.

2017-12-01

We present new measurements and ab-initio calculations of the principal Hugoniot states of forsterite Mg2SiO4 in the liquid regime between 200-950 GPa.Forsterite samples were shock compressed along the principal Hugoniot using plate-impact shock compression experiments on the Sandia National Laboratories Z machine facility.In order to gain insight into the physical state of the liquid, we performed quantum molecular dynamics calculations of the Hugoniot and compare the results to experiment.We show that the principal Hugoniot is consistent with that of a single molecular fluid phase of Mg2SiO4, and compare our results to previous dynamic compression experiments and QMD calculations.Finally, we discuss how the results inform planetary accretion and impact models.Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

SU-F-J-109: Generate Synthetic CT From Cone Beam CT for CBCT-Based Dose Calculation

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

Wang, H; Barbee, D; Wang, W

Purpose: The use of CBCT for dose calculation is limited by its HU inaccuracy from increased scatter. This study presents a method to generate synthetic CT images from CBCT data by a probabilistic classification that may be robust to CBCT noise. The feasibility of using the synthetic CT for dose calculation is evaluated in IMRT for unilateral H&N cancer. Methods: In the training phase, a fuzzy c-means classification was performed on HU vectors (CBCT, CT) of planning CT and registered day-1 CBCT image pair. Using the resulting centroid CBCT and CT values for five classified “tissue” types, a synthetic CTmore » for a daily CBCT was created by classifying each CBCT voxel to obtain its probability belonging to each tissue class, then assigning a CT HU with a probability-weighted summation of the classes’ CT centroids. Two synthetic CTs from a CBCT were generated: s-CT using the centroids from classification of individual patient CBCT/CT data; s2-CT using the same centroids for all patients to investigate the applicability of group-based centroids. IMRT dose calculations for five patients were performed on the synthetic CTs and compared with CT-planning doses by dose-volume statistics. Results: DVH curves of PTVs and critical organs calculated on s-CT and s2-CT agree with those from planning-CT within 3%, while doses calculated with heterogeneity off or on raw CBCT show DVH differences up to 15%. The differences in PTV D95% and spinal cord max are 0.6±0.6% and 0.6±0.3% for s-CT, and 1.6±1.7% and 1.9±1.7% for s2-CT. Gamma analysis (2%/2mm) shows 97.5±1.6% and 97.6±1.6% pass rates for using s-CTs and s2-CTs compared with CT-based doses, respectively. Conclusion: CBCT-synthesized CTs using individual or group-based centroids resulted in dose calculations that are comparable to CT-planning dose for unilateral H&N cancer. The method may provide a tool for accurate dose calculation based on daily CBCT.« less

SU-E-T-535: Proton Dose Calculations in Homogeneous Media.

PubMed

Chapman, J; Fontenot, J; Newhauser, W; Hogstrom, K

2012-06-01

To develop a pencil beam dose calculation algorithm for scanned proton beams that improves modeling of scatter events. Our pencil beam algorithm (PBA) was developed for calculating dose from monoenergetic, parallel proton beams in homogeneous media. Fermi-Eyges theory was implemented for pencil beam transport. Elastic and nonelastic scatter effects were each modeled as a Gaussian distribution, with root mean square (RMS) widths determined from theoretical calculations and a nonlinear fit to a Monte Carlo (MC) simulated 1mm × 1mm proton beam, respectively. The PBA was commissioned using MC simulations in a flat water phantom. Resulting PBA calculations were compared with results of other models reported in the literature on the basis of differences between PBA and MC calculations of 80-20% penumbral widths. Our model was further tested by comparing PBA and MC results for oblique beams (45 degree incidence) and surface irregularities (step heights of 1 and 4 cm) for energies of 50-250 MeV and field sizes of 4cm × 4cm and 10cm × 10cm. Agreement between PBA and MC distributions was quantified by computing the percentage of points within 2% dose difference or 1mm distance to agreement. Our PBA improved agreement between calculated and simulated penumbral widths by an order of magnitude compared with previously reported values. For comparisons of oblique beams and surface irregularities, agreement between PBA and MC distributions was better than 99%. Our algorithm showed improved accuracy over other models reported in the literature in predicting the overall shape of the lateral profile through the Bragg peak. This improvement was achieved by incorporating nonelastic scatter events into our PBA. The increased modeling accuracy of our PBA, incorporated into a treatment planning system, may improve the reliability of treatment planning calculations for patient treatments. This research was supported by contract W81XWH-10-1-0005 awarded by The U.S. Army Research Acquisition Activity, 820 Chandler Street, Fort Detrick, MD 21702-5014. This report does not necessarily reflect the position or policy of the Government, and no official endorsement should be inferred. © 2012 American Association of Physicists in Medicine.

Microdosimetric investigation of the spectra from YAYOI by use of the Monte Carlo code PHITS.

PubMed

Nakao, Minoru; Baba, Hiromi; Oishi, Ayumu; Onizuka, Yoshihiko

2010-07-01

The purpose of this study was to obtain the neutron energy spectrum on the surface of the moderator of the Tokyo University reactor YAYOI and to investigate the origins of peaks observed in the neutron energy spectrum by use of the Monte Carlo Code PHITS for evaluating biological studies. The moderator system was modeled with the use of details from an article that reported a calculation result and a measurement result for a neutron spectrum on the surface of the moderator of the reactor. Our calculation results with PHITS were compared to those obtained with the discrete ordinate code ANISN described in the article. In addition, the changes in the neutron spectrum at the boundaries of materials in the moderator system were examined with PHITS. Also, microdosimetric energy distributions of secondary charged particles from neutron recoil or reaction were calculated by use of PHITS and compared with a microdosimetric experiment. Our calculations of the neutron energy spectrum with PHITS showed good agreement with the results of ANISN in terms of the energy and structure of the peaks. However, the microdosimetric dose distribution spectrum with PHITS showed a remarkable discrepancy with the experimental one. The experimental spectrum could not be explained by PHITS when we used neutron beams of two mono-energies.

Hydroxyapatite substituted by transition metals: experiment and theory.

PubMed

Zilm, M E; Chen, L; Sharma, V; McDannald, A; Jain, M; Ramprasad, R; Wei, M

2016-06-28

Bioceramics are versatile materials for hard tissue engineering. Hydroxyapatite (HA) is a widely studied biomaterial for bone grafting and tissue engineering applications. The crystal structure of HA allows for a wide range of substitutions, which allows for tailoring materials properties. Transition metals and lanthanides are of interest since substitution in HA can result in magnetic properties. In this study, experimental results were compared to theoretical calculations of HA substituted with a transition metal. Calculation of a 10 atomic percent substitution of a transition metal ion Mn(2+), Fe(2+), and Co(2+) substituted HA samples lead to magnetic moments of 5, 4, and 3 Bohr magnetons, respectively. Hydroxyapatite substituted by transition metals (MHA) was fabricated through an ion exchange procedure and characterized with X-ray diffraction, Fourier transform infra-red spectroscopy (FTIR), X-ray photoelectron spectroscopy, and vibrating sample magnetometer, and results were compared to theoretical calculations. All the substitutions resulted in phase-pure M(2+)HA with lattice parameters and FTIR spectra in good agreement with calculations. Magnetic measurements revealed that the substitution of Mn(2+) has the greatest effect on the magnetic properties of HA followed by the substitution of Fe(2+) and then Co(2+). The present work underlines the power of synergistic theoretical-experimental work in guiding the rational design of materials.

Theoretical and experimental studies on vibrational and nonlinear optic properties of guanidinium 3-nitrobenzoate. Differences and similarity between guanidinium 3-nitrobenzoate and guanidinium 4-nitrobenzoate complexes

NASA Astrophysics Data System (ADS)

Drozd, Marek

2018-03-01

According to literature data two structures of guanidine with nitrobenzoic acids are known. For guanidinium 4-nitrobenzoate the detailed studies of X-ray structure, vibrational and theoretical properties were performed. This compound was classified as second harmonic generator with efficiency of 3.3 times that KDP, standard crystal. On the contrary to mentioned above results for the guanidinium 3-nitrobenzoate the basic X-ray diffraction study was performed, only. On the basis of established crystallographic results, the detailed investigation of geometry and vibrational properties were made on the basis of theoretical calculation. According to this data the equilibrium geometry of investigated molecule was established. On the basis of this calculation the detailed computational studies of vibrational properties were performed. The theoretical IR and Raman frequencies, intensities and PED analysis are presented. Additionally, the NBO charges, HOMO and LUMO shapes and NLO properties of titled crystal were calculated. On the basis of these results the crystal was classified as second order generator in NLO but with bigger efficiency that guanidinium 4-nitorobenzoate compound. The obtained data are compared with experimental crystallographic and vibrational results for real crystal of guanidinium 3-nitrobenzoate. Additionally, the theoretical vibrational spectra are compared with literature calculations of guanidinium 4-nitrobenzoate compound.

Creep Damage Analysis of a Lattice Truss Panel Structure

NASA Astrophysics Data System (ADS)

Jiang, Wenchun; Li, Shaohua; Luo, Yun; Xu, Shugen

2017-01-01

The creep failure for a lattice truss sandwich panel structure has been predicted by finite element method (FEM). The creep damage is calculated by three kinds of stresses: as-brazed residual stress, operating thermal stress and mechanical load. The creep damage at tensile and compressive loads have been calculated and compared. The creep rate calculated by FEM, Gibson-Ashby and Hodge-Dunand models have been compared. The results show that the creep failure is located at the fillet at both tensile and creep loads. The damage rate at the fillet at tensile load is 50 times as much as that at compressive load. The lattice truss panel structure has a better creep resistance to compressive load than tensile load, because the creep and stress triaxiality at the fillet has been decreased at compressive load. The maximum creep strain at the fillet and the equivalent creep strain of the panel structure increase with the increase of applied load. Compared with Gibson-Ashby model and Hodge-Dunand models, the modified Gibson-Ashby model has a good prediction result compared with FEM. However, a more accurate model considering the size effect of the structure still needs to be developed.

Numerical simulation of tornado wind loading on structures

NASA Technical Reports Server (NTRS)

Maiden, D. E.

1976-01-01

A numerical simulation of a tornado interacting with a building was undertaken in order to compare the pressures due to a rotational unsteady wind with that due to steady straight winds used in design of nuclear facilities. The numerical simulations were performed on a two-dimensional compressible hydrodynamics code. Calculated pressure profiles for a typical building were then subjected to a tornado wind field and the results were compared with current quasisteady design calculations. The analysis indicates that current design practices are conservative.

Environment-based pin-power reconstruction method for homogeneous core calculations

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

Leroyer, H.; Brosselard, C.; Girardi, E.

2012-07-01

Core calculation schemes are usually based on a classical two-step approach associated with assembly and core calculations. During the first step, infinite lattice assemblies calculations relying on a fundamental mode approach are used to generate cross-sections libraries for PWRs core calculations. This fundamental mode hypothesis may be questioned when dealing with loading patterns involving several types of assemblies (UOX, MOX), burnable poisons, control rods and burn-up gradients. This paper proposes a calculation method able to take into account the heterogeneous environment of the assemblies when using homogeneous core calculations and an appropriate pin-power reconstruction. This methodology is applied to MOXmore » assemblies, computed within an environment of UOX assemblies. The new environment-based pin-power reconstruction is then used on various clusters of 3x3 assemblies showing burn-up gradients and UOX/MOX interfaces, and compared to reference calculations performed with APOLLO-2. The results show that UOX/MOX interfaces are much better calculated with the environment-based calculation scheme when compared to the usual pin-power reconstruction method. The power peak is always better located and calculated with the environment-based pin-power reconstruction method on every cluster configuration studied. This study shows that taking into account the environment in transport calculations can significantly improve the pin-power reconstruction so far as it is consistent with the core loading pattern. (authors)« less

Shielding Calculations on Waste Packages - The Limits and Possibilities of different Calculation Methods by the example of homogeneous and inhomogeneous Waste Packages

NASA Astrophysics Data System (ADS)

Adams, Mike; Smalian, Silva

2017-09-01

For nuclear waste packages the expected dose rates and nuclide inventory are beforehand calculated. Depending on the package of the nuclear waste deterministic programs like MicroShield® provide a range of results for each type of packaging. Stochastic programs like "Monte-Carlo N-Particle Transport Code System" (MCNP®) on the other hand provide reliable results for complex geometries. However this type of program requires a fully trained operator and calculations are time consuming. The problem here is to choose an appropriate program for a specific geometry. Therefore we compared the results of deterministic programs like MicroShield® and stochastic programs like MCNP®. These comparisons enable us to make a statement about the applicability of the various programs for chosen types of containers. As a conclusion we found that for thin-walled geometries deterministic programs like MicroShield® are well suited to calculate the dose rate. For cylindrical containers with inner shielding however, deterministic programs hit their limits. Furthermore we investigate the effect of an inhomogeneous material and activity distribution on the results. The calculations are still ongoing. Results will be presented in the final abstract.

Effects of Earth's curvature in full-wave modeling of VLF propagation

NASA Astrophysics Data System (ADS)

Qiu, L.; Lehtinen, N. G.; Inan, U. S.; Stanford VLF Group

2011-12-01

We show how to include curvature in the full-wave finite element approach to calculate ELF/VLF wave propagation in horizontally stratified earth-ionosphere waveguide. A general curvilinear stratified system is considered, and the numerical solutions of full-wave method in curvilinear system are compared with the analytic solutions in the cylindrical and spherical waveguides filled with an isotropic medium. We calculate the attenuation and height gain for modes in the Earth-ionosphere waveguide, taking into account the anisotropicity of ionospheric plasma, for different assumptions about the Earth's curvature, and quantify the corrections due to the curvature. The results are compared with the results of previous models, such as LWPC, as well as with ground and satellite observations, and show improved accuracy compared with full-wave method without including the curvature effect.

The water hexamer: three-body interactions, structures, energetics, and OH-stretch spectroscopy at finite temperature.

PubMed

Tainter, C J; Skinner, J L

2012-09-14

Using a newly developed and recently parameterized classical empirical simulation model for water that involves explicit three-body interactions, we determine the eleven most stable isomers of the water hexamer. We find that the lowest energy isomer is one of the cage structures, in agreement with far-IR and microwave experiments. The energy ordering for the binding energies is cage > glove > book > bag > chair > boat > chaise, and energies relative to the cage are in good agreement with CCSD(T) calculations. The three-body contributions to the cage, book, and chair are also in reasonable agreement with CCSD(T) results. The energy of each isomer results from a delicate balance involving the number of hydrogen bonds, the strain of these hydrogen bonds, and cooperative and anti-cooperative three-body interactions, whose contribution we can understand simply from the form of the three-body interactions in the simulation model. Oxygen-oxygen distances in the cage and book isomers are in good agreement with microwave experiments. Hydrogen-bond distances depend on both donor and acceptor, which can again be understood from the three-body model. Fully anharmonic OH-stretch spectra are calculated for these low-energy structures, and compared with shifted harmonic results from ab initio and density functional theory calculations. Replica-exchange molecular dynamics simulations were performed from 40 to 194 K, which show that the cage isomer has the lowest free energy from 0 to 70 K, and the book isomer has the lowest free energy from 70 to 194 K. OH-stretch spectra were calculated between 40 and 194 K, and results at 40, 63, and 79 K were compared to recent experiments, leading to re-assignment of the peaks in the experimental spectra. We calculate local OH-stretch cumulative spectral densities for different donor-acceptor types and compare to analogous results for liquid water.

A nonproprietary, nonsecret program for calculating Stirling cryocoolers

NASA Technical Reports Server (NTRS)

Martini, W. R.

1985-01-01

A design program for an integrated Stirling cycle cryocooler was written on an IBM-PC computer. The program is easy to use and shows the trends and itemizes the losses. The calculated results were compared with some measured performance values. The program predicts somewhat optimistic performance and needs to be calibrated more with experimental measurements. Adding a multiplier to the friction factor can bring the calculated rsults in line with the limited test results so far available. The program is offered as a good framework on which to build a truly useful design program for all types of cryocoolers.

Determination of vertical pressures on running wheels of freight trolleys of bridge type cranes

NASA Astrophysics Data System (ADS)

Goncharov, K. A.; Denisov, I. A.

2018-03-01

The problematic issues of the design of the bridge-type trolley crane, connected with ensuring uniform load distribution between the running wheels, are considered. The shortcomings of the existing methods of calculation of reference pressures are described. The results of the analytical calculation of the pressure of the support wheels are compared with the results of the numerical solution of this problem for various schemes of trolley supporting frames. Conclusions are given on the applicability of various methods for calculating vertical pressures, depending on the type of metal structures used in the trolley.

A Method for Determining the Rate of Heat Transfer from a Wing or Streamline Body

NASA Technical Reports Server (NTRS)

Frick, Charles W; Mccullough, George B

1945-01-01

A method for calculating the rate of heat transfer from the surface of an airfoil or streamline body is presented. A comparison with the results of an experimental investigation indicates that the accuracy of the method is good. This method may be used to calculate the heat supply necessary for heat de-icing or in ascertaining the heat loss from the fuselage of an aircraft operating at great altitude. To illustrate the method, the total rate of heat transfer from an airfoil is calculated and compared with the experimental results.

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

Cui, Jie; Krems, Roman V.; Li, Zhiying

We use classical trajectory calculations to study the effects of the interaction strength and the geometry of rigid polyatomic molecules on the formation of long-lived collision complexes at low collision energies. We first compare the results of the calculations for collisions of benzene molecules with rare gas atoms He, Ne, Ar, Kr, and Xe. The comparison illustrates that the mean lifetimes of the collision complexes increase monotonically with the strength of the atom–molecule interaction. We then compare the results of the atom–benzene calculations with those for benzene–benzene collisions. The comparison illustrates that the mean lifetimes of the benzene–benzene collision complexesmore » are significantly reduced due to non-ergodic effects prohibiting the molecules from sampling the entire configuration space. We find that the thermally averaged lifetimes of the benzene–benzene collisions are much shorter than those for Xe with benzene and similar to those for Ne with benzene.« less

Comparison of monoenergetic photon organ dose rate coefficients for stylized and voxel phantoms submerged in air

DOE PAGES

Bellamy, Michael B.; Hiller, Mauritius M.; Dewji, Shaheen A.; ...

2016-02-01

As part of a broader effort to calculate effective dose rate coefficients for external exposure to photons and electrons emitted by radionuclides distributed in air, soil or water, age-specific stylized phantoms have been employed to determine dose coefficients relating dose rate to organs and tissues in the body. In this article, dose rate coefficients computed using the International Commission on Radiological Protection reference adult male voxel phantom are compared with values computed using the Oak Ridge National Laboratory adult male stylized phantom in an air submersion exposure geometry. Monte Carlo calculations for both phantoms were performed for monoenergetic source photonsmore » in the range of 30 keV to 5 MeV. Furthermore, these calculations largely result in differences under 10 % for photon energies above 50 keV, and it can be expected that both models show comparable results for the environmental sources of radionuclides.« less

Comparison of monoenergetic photon organ dose rate coefficients for stylized and voxel phantoms submerged in air

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

Bellamy, Michael B.; Hiller, Mauritius M.; Dewji, Shaheen A.

As part of a broader effort to calculate effective dose rate coefficients for external exposure to photons and electrons emitted by radionuclides distributed in air, soil or water, age-specific stylized phantoms have been employed to determine dose coefficients relating dose rate to organs and tissues in the body. In this article, dose rate coefficients computed using the International Commission on Radiological Protection reference adult male voxel phantom are compared with values computed using the Oak Ridge National Laboratory adult male stylized phantom in an air submersion exposure geometry. Monte Carlo calculations for both phantoms were performed for monoenergetic source photonsmore » in the range of 30 keV to 5 MeV. Furthermore, these calculations largely result in differences under 10 % for photon energies above 50 keV, and it can be expected that both models show comparable results for the environmental sources of radionuclides.« less

Computer-assisted uncertainty assessment of k0-NAA measurement results

NASA Astrophysics Data System (ADS)

Bučar, T.; Smodiš, B.

2008-10-01

In quantifying measurement uncertainty of measurement results obtained by the k0-based neutron activation analysis ( k0-NAA), a number of parameters should be considered and appropriately combined in deriving the final budget. To facilitate this process, a program ERON (ERror propagatiON) was developed, which computes uncertainty propagation factors from the relevant formulae and calculates the combined uncertainty. The program calculates uncertainty of the final result—mass fraction of an element in the measured sample—taking into account the relevant neutron flux parameters such as α and f, including their uncertainties. Nuclear parameters and their uncertainties are taken from the IUPAC database (V.P. Kolotov and F. De Corte, Compilation of k0 and related data for NAA). Furthermore, the program allows for uncertainty calculations of the measured parameters needed in k0-NAA: α (determined with either the Cd-ratio or the Cd-covered multi-monitor method), f (using the Cd-ratio or the bare method), Q0 (using the Cd-ratio or internal comparator method) and k0 (using the Cd-ratio, internal comparator or the Cd subtraction method). The results of calculations can be printed or exported to text or MS Excel format for further analysis. Special care was taken to make the calculation engine portable by having possibility of its incorporation into other applications (e.g., DLL and WWW server). Theoretical basis and the program are described in detail, and typical results obtained under real measurement conditions are presented.

Boundary condition computational procedures for inviscid, supersonic steady flow field calculations

NASA Technical Reports Server (NTRS)

Abbett, M. J.

1971-01-01

Results are given of a comparative study of numerical procedures for computing solid wall boundary points in supersonic inviscid flow calculatons. Twenty five different calculation procedures were tested on two sample problems: a simple expansion wave and a simple compression (two-dimensional steady flow). A simple calculation procedure was developed. The merits and shortcomings of the various procedures are discussed, along with complications for three-dimensional and time-dependent flows.

Probing Actinide Electronic Structure through Pu Cluster Calculations

DOE PAGES

Ryzhkov, Mickhail V.; Mirmelstein, Alexei; Yu, Sung-Woo; ...

2013-02-26

The calculations for the electronic structure of clusters of plutonium have been performed, within the framework of the relativistic discrete-variational method. Moreover, these theoretical results and those calculated earlier for related systems have been compared to spectroscopic data produced in the experimental investigations of bulk systems, including photoelectron spectroscopy. Observation of the changes in the Pu electronic structure as a function of size provides powerful insight for aspects of bulk Pu electronic structure.

Impact of grid size on uniform scanning and IMPT plans in XiO treatment planning system for brain cancer

PubMed Central

Zheng, Yuanshui

2015-01-01

The main purposes of this study are to: 1) evaluate the accuracy of XiO treatment planning system (TPS) for different dose calculation grid size based on head phantom measurements in uniform scanning proton therapy (USPT); and 2) compare the dosimetric results for various dose calculation grid sizes based on real computed tomography (CT) dataset of pediatric brain cancer treatment plans generated by USPT and intensity‐modulated proton therapy (IMPT) techniques. For phantom study, we have utilized the anthropomorphic head proton phantom provided by Imaging and Radiation Oncology Core (IROC). The imaging, treatment planning, and beam delivery were carried out following the guidelines provided by the IROC. The USPT proton plan was generated in the XiO TPS, and dose calculations were performed for grid size ranged from 1 to 3 mm. The phantom containing thermoluminescent dosimeter (TLDs) and films was irradiated using uniform scanning proton beam. The irradiated TLDs were read by the IROC. The calculated doses from the XiO for different grid sizes were compared to the measured TLD doses provided by the IROC. Gamma evaluation was done by comparing calculated planar dose distribution of 3 mm grid size with measured planar dose distribution. Additionally, IMPT plan was generated based on the same CT dataset of the IROC phantom, and IMPT dose calculations were performed for grid size ranged from 1 to 3 mm. For comparative purpose, additional gamma analysis was done by comparing the planar dose distributions of standard grid size (3 mm) with that of other grid sizes (1, 1.5, 2, and 2.5 mm) for both the USPT and IMPT plans. For patient study, USPT plans of three pediatric brain cancer cases were selected. IMPT plans were generated for each of three pediatric cases. All patient treatment plans (USPT and IMPT) were generated in the XiO TPS for a total dose of 54 Gy (relative biological effectiveness [RBE]). Treatment plans (USPT and IMPT) of each case was recalculated for grid sizes of 1, 1.5, 2, and 2.5 mm; these dosimetric results were then compared with that of 3 mm grid size. Phantom study results: There was no distinct trend exhibiting the dependence of grid size on dose calculation accuracy when calculated point dose of different grid sizes were compared to the measured point (TLD) doses. On average, the calculated point dose was higher than the measured dose by 1.49% and 2.63% for the right and left TLDs, respectively. The gamma analysis showed very minimal differences among planar dose distributions of various grid sizes, with percentage of points meeting gamma index criteria 1% and 1 mm to be from 97.92% to 99.97%. The gamma evaluation using 2% and 2 mm criteria showed both the IMPT and USPT plans have 100% points meeting the criteria. Patient study results: In USPT, there was no very distinct relationship between the absolute difference in mean planning target volume (PTV) dose and grid size, whereas in IMPT, it was found that the decrease in grid size slightly increased the PTV maximum dose and decreased the PTV mean dose and PTV D50%. For the PTV doses, the average differences were up to 0.35 Gy (RBE) and 1.47 Gy (RBE) in the USPT and IMPT plans, respectively. Dependency on grid size was not very clear for the organs at risk (OARs), with average difference ranged from −0.61 Gy (RBE) to 0.53 Gy (RBE) in the USPT plans and from −0.83 Gy (RBE) to 1.39 Gy (RBE) in the IMPT plans. In conclusion, the difference in the calculated point dose between the smallest grid size (1 mm) and the largest grid size (3 mm) in phantom for USPT was typically less than 0.1%. Patient study results showed that the decrease in grid size slightly increased the PTV maximum dose in both the USPT and IMPT plans. However, no distinct trend was obtained between the absolute difference in dosimetric parameter and dose calculation grid size for the OARs. Grid size has a large effect on dose calculation efficiency, and use of 2 mm or less grid size can increase the dose calculation time significantly. It is recommended to use grid size either 2.5 or 3 mm for dose calculations of pediatric brain cancer plans generated by USPT and IMPT techniques in XiO TPS. PACS numbers: 87.55.D‐, 87.55.ne, 87.55.dk PMID:26699310

Calculation of short-wave signal amplitude on the basis of the waveguide approach and the method of characteristics

NASA Astrophysics Data System (ADS)

Mikhailov, S. Ia.; Tumatov, K. I.

The paper compares the results obtained using two methods to calculate the amplitude of a short-wave signal field incident on or reflected from a perfectly conducting earth. A technique is presented for calculating the geometric characteristics of the field based on the waveguide approach. It is shown that applying an extended system of characteristic equations to calculate the field amplitude is inadmissible in models which include the discontinuity second derivatives of the permittivity unless a suitable treament of the discontinuity points is applied.

Re-analysis of HCPB/HCLL Blanket Mock-up Experiments Using Recent Nuclear Data Libraries

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

Kondo, K., E-mail: keitaro.kondo@kit.edu; Fischer, U.; Klix, A.

2014-06-15

We have re-analysed the two breeding blankets experiments performed previously in the frame of the European fusion program on two mock-ups of the European Helium-Cooled-Lithiium Lead (HCLL) and Helium-Cooled-Pebble-Bed (HCPB) test blanket modules for ITER. The tritium production rate and the neutron and photon spectra measured in these mock-ups were compared with calculations using FENDL-3 Starter Library, release 4 and state-of-the-art nuclear data evaluations, JEFF-3.1.2, JENDL-4.0 and ENDF/B-VII.0. The tritium production calculated for the HCPB mock-up underestimates the experimental result by about 10%. The result calculated with FENDL-3/SLIB4 gives slightly smaller tritium production by 2% than the one with FENDL-2.1.more » The difference attributes to the slight modification of the total and elastic scattering cross section of Be. For the HCLL experiment, all libraries reproduce the experimental results well. FENDL-3/SLIB4 gives better result both for the measured spectra and the tritium production compared to FENDL-2.1.« less

Neutron-gamma flux and dose calculations in a Pressurized Water Reactor (PWR)

NASA Astrophysics Data System (ADS)

Brovchenko, Mariya; Dechenaux, Benjamin; Burn, Kenneth W.; Console Camprini, Patrizio; Duhamel, Isabelle; Peron, Arthur

2017-09-01

The present work deals with Monte Carlo simulations, aiming to determine the neutron and gamma responses outside the vessel and in the basemat of a Pressurized Water Reactor (PWR). The model is based on the Tihange-I Belgian nuclear reactor. With a large set of information and measurements available, this reactor has the advantage to be easily modelled and allows validation based on the experimental measurements. Power distribution calculations were therefore performed with the MCNP code at IRSN and compared to the available in-core measurements. Results showed a good agreement between calculated and measured values over the whole core. In this paper, the methods and hypotheses used for the particle transport simulation from the fission distribution in the core to the detectors outside the vessel of the reactor are also summarized. The results of the simulations are presented including the neutron and gamma doses and flux energy spectra. MCNP6 computational results comparing JEFF3.1 and ENDF-B/VII.1 nuclear data evaluations and sensitivity of the results to some model parameters are presented.

Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1-phenyl-1,3-butanedione; Experimental and theoretical studies

NASA Astrophysics Data System (ADS)

Darugar, V. R.; Vakili, M.; Nekoei, A. R.; Tayyari, S. F.; Afzali, R.

2017-12-01

Para halo, X = F, Cl, and Br, substitution effect on tautomerism, keto-enol content, molecular structure, intramolecular hydrogen bonding, and enol-enol equilibrium constants of 4,4,4-trifluoro-1-phenyl-1,3-butanedione, known as trifluorobenzoylacetone (TFBA), have been investigated by means of density functional theory calculations and NMR, IR, and UV-Vis spectroscopic methods. Comparing the calculated and experimental results suggests coexisting of two stable cis-enol forms of titled molecules in comparable proportions in the sample. The theoretical and experimental results show that the equilibrium constants between both stable cis-enol forms of the studied molecules are similar, about 1.1-1.2. According to the AIM calculated results performed at the B3LYP/6-311++G∗∗ level, the target para halo molecules have a hydrogen bond strength of about 18.6 kcal/mol, as a medium hydrogen bond, similar to that of TFBA. The theoretical and experimental results indicate that there is no considerable difference between the hydrogen bond strength of the X-substituted titled molecules.

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

Dolly, S; University of Missouri, Columbia, MO; Chen, H

Purpose: Local noise power spectrum (NPS) properties are significantly affected by calculation variables and CT acquisition and reconstruction parameters, but a thoughtful analysis of these effects is absent. In this study, we performed a complete analysis of the effects of calculation and imaging parameters on the NPS. Methods: The uniformity module of a Catphan phantom was scanned with a Philips Brilliance 64-slice CT simulator using various scanning protocols. Images were reconstructed using both FBP and iDose4 reconstruction algorithms. From these images, local NPS were calculated for regions of interest (ROI) of varying locations and sizes, using four image background removalmore » methods. Additionally, using a predetermined ground truth, NPS calculation accuracy for various calculation parameters was compared for computer simulated ROIs. A complete analysis of the effects of calculation, acquisition, and reconstruction parameters on the NPS was conducted. Results: The local NPS varied with ROI size and image background removal method, particularly at low spatial frequencies. The image subtraction method was the most accurate according to the computer simulation study, and was also the most effective at removing low frequency background components in the acquired data. However, first-order polynomial fitting using residual sum of squares and principle component analysis provided comparable accuracy under certain situations. Similar general trends were observed when comparing the NPS for FBP to that of iDose4 while varying other calculation and scanning parameters. However, while iDose4 reduces the noise magnitude compared to FBP, this reduction is spatial-frequency dependent, further affecting NPS variations at low spatial frequencies. Conclusion: The local NPS varies significantly depending on calculation parameters, image acquisition parameters, and reconstruction techniques. Appropriate local NPS calculation should be performed to capture spatial variations of noise; calculation methodology should be selected with consideration of image reconstruction effects and the desired purpose of CT simulation for radiotherapy tasks.« less

Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.

PubMed

Abella, Jayvee R; Cheng, Sara Y; Wang, Qiantao; Yang, Wei; Ren, Pengyu

2014-07-08

The orthogonal space random walk (OSRW) method has shown enhanced sampling efficiency in free energy calculations from previous studies. In this study, the implementation of OSRW in accordance with the polarizable AMOEBA force field in TINKER molecular modeling software package is discussed and subsequently applied to the hydration free energy calculation of 20 small organic molecules, among which 15 are positively charged and five are neutral. The calculated hydration free energies of these molecules are compared with the results obtained from the Bennett acceptance ratio method using the same force field, and overall an excellent agreement is obtained. The convergence and the efficiency of the OSRW are also discussed and compared with BAR. Combining enhanced sampling techniques such as OSRW with polarizable force fields is very promising for achieving both accuracy and efficiency in general free energy calculations.

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

The structure, vibrational spectra and nonlinear optical properties of the L-lysine × tartaric acid complex—Theoretical studies

NASA Astrophysics Data System (ADS)

Drozd, M.; Marchewka, M. K.

2006-05-01

The room temperature X-ray studies of L-lysine × tartaric acid complex are not unambiguous. The disorder of three atoms of carbon in L-lysine molecule is observed. These X-ray studies are ambiguous. The theoretical geometry study performed by DFT methods explain the most doubts which are connected with crystallographic measurements. The theoretical vibrational frequencies and potential energy distribution (PED) of L-lysine × tartaric acid were calculated by B3LYP method. The calculated frequencies were compared with experimental measured IR spectra. The complete assignment of the bands has been made on the basis of the calculated PED. The restricted Hartee-Fock (RHF) methods were used for calculation of the hyperpolarizability for investigated compound. The theoretical results are compared with experimental value of β.

Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio)pentane-2,4-dione.

PubMed

Zahedi-Tabrizi, Mansoureh; Gerivani, Bentolhoda; Tayyari, Sayyed Faramarz

2015-02-05

The molecular structure of 3-(ortho-methoxyphenylthio) pentane-2,4-dione (o-MPTPD) and 3-(para-methoxyphenylthio) pentane-2,4-dione (p-MPTPD) has been investigated by means of Density Functional Theory (DFT) calculations. The results were compared with 3-(phenylthio) pentane-2,4-dione (PTPD), 3-(methylthio) pentane-2,4-dione (MTPD), and their parent, pentane-2,4-dione (known as acetylacetone, AA). The full optimized geometry, the IR and Raman frequencies and their intensities has been calculated at the B3LYP/6-311++G(∗∗) level of theory. The calculated frequencies were compared with the experimental results. The IR and Raman spectra of o-MPTPD and p-MPTPD and their deuterated analogs are recorded in the 3200-200 cm(-1) range. The quantum theory of atoms in molecules (QTAIM) was applied to calculate the topological parameters of electron density distributions and charge transfer energy associated with the intramolecular hydrogen bond (IHB). Natural bond orbital analysis (NBO) was performed for investigation of electron delocalization in these compounds. According to the theoretical and experimental data, the hydrogen bond strength in the 3-thio-pentane-2,4-dione derivatives is much stronger than that in AA. The results of theoretical calculations are in excellent agreement with the vibrational and NMR spectroscopy data. Copyright © 2014 Elsevier B.V. All rights reserved.

Calculation and benchmarking of an azimuthal pressure vessel neutron fluence distribution using the BOXER code and scraping experiments

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

Holzgrewe, F.; Hegedues, F.; Paratte, J.M.

1995-03-01

The light water reactor BOXER code was used to determine the fast azimuthal neutron fluence distribution at the inner surface of the reactor pressure vessel after the tenth cycle of a pressurized water reactor (PWR). Using a cross-section library in 45 groups, fixed-source calculations in transport theory and x-y geometry were carried out to determine the fast azimuthal neutron flux distribution at the inner surface of the pressure vessel for four different cycles. From these results, the fast azimuthal neutron fluence after the tenth cycle was estimated and compared with the results obtained from scraping test experiments. In these experiments,more » small samples of material were taken from the inner surface of the pressure vessel. The fast neutron fluence was then determined form the measured activity of the samples. Comparing the BOXER and scraping test results have maximal differences of 15%, which is very good, considering the factor of 10{sup 3} neutron attenuation between the reactor core and the pressure vessel. To compare the BOXER results with an independent code, the 21st cycle of the PWR was also calculated with the TWODANT two-dimensional transport code, using the same group structure and cross-section library. Deviations in the fast azimuthal flux distribution were found to be <3%, which verifies the accuracy of the BOXER results.« less

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

Cebe, M; Pacaci, P; Mabhouti, H

Purpose: In this study, the two available calculation algorithms of the Varian Eclipse treatment planning system(TPS), the electron Monte Carlo(eMC) and General Gaussian Pencil Beam(GGPB) algorithms were used to compare measured and calculated peripheral dose distribution of electron beams. Methods: Peripheral dose measurements were carried out for 6, 9, 12, 15, 18 and 22 MeV electron beams of Varian Triology machine using parallel plate ionization chamber and EBT3 films in the slab phantom. Measurements were performed for 6×6, 10×10 and 25×25cm{sup 2} cone sizes at dmax of each energy up to 20cm beyond the field edges. Using the same filmmore » batch, the net OD to dose calibration curve was obtained for each energy. Films were scanned 48 hours after irradiation using an Epson 1000XL flatbed scanner. Dose distribution measured using parallel plate ionization chamber and EBT3 film and calculated by eMC and GGPB algorithms were compared. The measured and calculated data were then compared to find which algorithm calculates peripheral dose distribution more accurately. Results: The agreement between measurement and eMC was better than GGPB. The TPS underestimated the out of field doses. The difference between measured and calculated doses increase with the cone size. The largest deviation between calculated and parallel plate ionization chamber measured dose is less than 4.93% for eMC, but it can increase up to 7.51% for GGPB. For film measurement, the minimum gamma analysis passing rates between measured and calculated dose distributions were 98.2% and 92.7% for eMC and GGPB respectively for all field sizes and energies. Conclusion: Our results show that the Monte Carlo algorithm for electron planning in Eclipse is more accurate than previous algorithms for peripheral dose distributions. It must be emphasized that the use of GGPB for planning large field treatments with 6 MeV could lead to inaccuracies of clinical significance.« less

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

PubMed

Celeste, Ricardo; Maringolo, Milena P; Comar, Moacyr; Viana, Rommel B; Guimarães, Amanda R; Haiduke, Roberto L A; da Silva, Albérico B F

2015-10-01

Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

Comparative evaluation of hemodynamic and respiratory parameters during mechanical ventilation with two tidal volumes calculated by demi-span based height and measured height in normal lungs

PubMed Central

Seresht, L. Mousavi; Golparvar, Mohammad; Yaraghi, Ahmad

2014-01-01

Background: Appropriate determination of tidal volume (VT) is important for preventing ventilation induced lung injury. We compared hemodynamic and respiratory parameters in two conditions of receiving VTs calculated by using body weight (BW), which was estimated by measured height (HBW) or demi-span based body weight (DBW). Materials and Methods: This controlled-trial was conducted in St. Alzahra Hospital in 2009 on American Society of Anesthesiologists (ASA) I and II, 18-65-years-old patients. Standing height and weight were measured and then height was calculated using demi-span method. BW and VT were calculated with acute respiratory distress syndrome-net formula. Patients were randomized and then crossed to receive ventilation with both calculated VTs for 20 min. Hemodynamic and respiratory parameters were analyzed with SPSS version 20.0 using univariate and multivariate analyses. Results: Forty nine patients were studied. Demi-span based body weight and thus VT (DTV) were lower than Height based body weight and VT (HTV) (P = 0.028), in male patients (P = 0.005). Difference was observed in peak airway pressure (PAP) and airway resistance (AR) changes with higher PAP and AR at 20 min after receiving HTV compared with DTV. Conclusions: Estimated VT based on measured height is higher than that based on demi-span and this difference exists only in females, and this higher VT results higher airway pressures during mechanical ventilation. PMID:24627845

Electron- and positron-impact atomic scattering calculations using propagating exterior complex scaling

NASA Astrophysics Data System (ADS)

Bartlett, P. L.; Stelbovics, A. T.; Rescigno, T. N.; McCurdy, C. W.

2007-11-01

Calculations are reported for four-body electron-helium collisions and positron-hydrogen collisions, in the S-wave model, using the time-independent propagating exterior complex scaling (PECS) method. The PECS S-wave calculations for three-body processes in electron-helium collisions compare favourably with previous convergent close-coupling (CCC) and time-dependent exterior complex scaling (ECS) calculations, and exhibit smooth cross section profiles. The PECS four-body double-excitation cross sections are significantly different from CCC calculations and highlight the need for an accurate representation of the resonant helium final-state wave functions when undertaking these calculations. Results are also presented for positron-hydrogen collisions in an S-wave model using an electron-positron potential of V12 = - (8 + (r1 - r2)2)-1/2. This model is representative of the full problem, and the results demonstrate that ECS-based methods can accurately calculate scattering, ionization and positronium formation cross sections in this three-body rearrangement collision.

Monte Carlo method for calculating the radiation skyshine produced by electron accelerators

NASA Astrophysics Data System (ADS)

Kong, Chaocheng; Li, Quanfeng; Chen, Huaibi; Du, Taibin; Cheng, Cheng; Tang, Chuanxiang; Zhu, Li; Zhang, Hui; Pei, Zhigang; Ming, Shenjin

2005-06-01

Using the MCNP4C Monte Carlo code, the X-ray skyshine produced by 9 MeV, 15 MeV and 21 MeV electron linear accelerators were calculated respectively with a new two-step method combined with the split and roulette variance reduction technique. Results of the Monte Carlo simulation, the empirical formulas used for skyshine calculation and the dose measurements were analyzed and compared. In conclusion, the skyshine dose measurements agreed reasonably with the results computed by the Monte Carlo method, but deviated from computational results given by empirical formulas. The effect on skyshine dose caused by different structures of accelerator head is also discussed in this paper.

Comparison of model results transporting the odd nitrogen family with results transporting separate odd nitrogen species

NASA Technical Reports Server (NTRS)

Douglass, Anne R.; Jackman, Charles H.; Stolarski, Richard S.

1989-01-01

A fast two-dimensional residual circulation stratospheric family transport model, designed to minimize computer requirements, is developed. The model was used to calculate the ambient and perturbed atmospheres in which odd nitrogen species are transported as a family, and the results were compared with calculations in which HNO3, N2O5, ClONO2, and HO2NO2 are transported separately. It was found that ozone distributions computed by the two models for a present-day atmosphere are nearly identical. Good agreement was also found between calculated species concentrations and the ozone response, indicating the general applicability of the odd-nitrogen family approximations.

Coupled-rearrangement-channels calculation of the three-body system under the absorbing boundary condition

NASA Astrophysics Data System (ADS)

Iwasaki, M.; Otani, R.; Ito, M.; Kamimura, M.

2016-06-01

We formulate the absorbing boundary condition (ABC) in the coupled rearrangement-channels variational method (CRCVM) for the three-body problem. The absorbing potential is introduced in the system of the identical three-bosons, on which the boson symmetry is explicitly imposed by considering the rearrangement channels. The resonance parameters and the strength of the monopole breakup are calculated by the CRCVM + ABC method, and the results are compared with the complex scaling method (CSM). We have found that the results of the ABC method are consistent with the CSM results. The effect of the boson symmetry, which is often neglected in the calculation of the triple α reactions, is also discussed.

Itinerant ferromagnetism in ultracold Fermi gases

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

Heiselberg, H.

2011-05-15

Itinerant ferromagnetism in cold Fermi gases with repulsive interactions is studied applying the Jastrow-Slater approximation generalized to finite polarization and temperature. For two components at zero temperature, a second-order transition is found at ak{sub F}{approx_equal}0.90 compatible with results of quantum-Monte-Carlo (QMC) calculations. Thermodynamic functions and observables, such as the compressibility and spin susceptibility and the resulting fluctuations in number and spin, are calculated. For trapped gases, the resulting cloud radii and kinetic energies are calculated and compared to recent experiments. Spin-polarized systems are recommended for effective separation of large ferromagnetic domains. Collective modes are predicted and tricritical points are calculatedmore » for multicomponent systems.« less

Spallation of Cu by 500- and 1570-MeV. pi. /sup -/

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

Haustein, P.E.; Ruth, T.J.

1978-11-01

Relative yields of 36 products extending from /sup 7/Be to /sup 65/Zn have been measured for the interaction of 500- and 1570-MeV negative pions with Cu. These results are compared with calculations from the ISOBAR model, with earlier studies of Cu spallation with lower (resonance) energy pions, energetic protons, and heavy ions. Relative yield patterns at both ..pi../sup -/ energies show only slight differences when compared to spallation by protons of comparable energy. Calculations from the ISOBAR model adequately reproduce the shapes of the mass yield and charge yield of the experimental data for 500-MeV ..pi../sup -/. The calculation, however,more » overestimates the yield of neutron-rich isotopes from deep spallation. At the 1570-MeV ..pi../sup -/ energy the yield patterns, charge-dispersion, and mass-yield curves are nearly identical to those for 2-GeV proton spallation. These results suggest that pion-nucleon resonance effects probably decrease at higher energies and that limiting fragmentation and factorization concepts may be applied to understanding high-energy pion spallation.« less

Comparison of laser anemometer measurements and theory in an annular turbine cascade with experimental accuracy determined by parameter estimation

NASA Technical Reports Server (NTRS)

Goldman, L. J.; Seasholtz, R. G.

1982-01-01

Experimental measurements of the velocity components in the blade to blade (axial tangential) plane were obtained with an axial flow turbine stator passage and were compared with calculations from three turbomachinery computer programs. The theoretical results were calculated from a quasi three dimensional inviscid code, a three dimensional inviscid code, and a three dimensional viscous code. Parameter estimation techniques and a particle dynamics calculation were used to assess the accuracy of the laser measurements, which allow a rational basis for comparison of the experimenal and theoretical results. The general agreement of the experimental data with the results from the two inviscid computer codes indicates the usefulness of these calculation procedures for turbomachinery blading. The comparison with the viscous code, while generally reasonable, was not as good as for the inviscid codes.

Calculated Low-Speed Steady and Time-Dependent Aerodynamic Derivatives for Some Airfoils Using a Discrete Vortex Method

NASA Technical Reports Server (NTRS)

Riley, Donald R.

2015-01-01

This paper contains a collection of some results of four individual studies presenting calculated numerical values for airfoil aerodynamic stability derivatives in unseparated inviscid incompressible flow due separately to angle-of-attack, pitch rate, flap deflection, and airfoil camber using a discrete vortex method. Both steady conditions and oscillatory motion were considered. Variables include the number of vortices representing the airfoil, the pitch axis / moment center chordwise location, flap chord to airfoil chord ratio, and circular or parabolic arc camber. Comparisons with some experimental and other theoretical information are included. The calculated aerodynamic numerical results obtained using a limited number of vortices provided in each study compared favorably with thin airfoil theory predictions. Of particular interest are those aerodynamic results calculated herein (such as induced drag) that are not readily available elsewhere.

Quantitative assessment of landslide risk in design practice

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

Romanov, A.M.; Darevskii, V.E.

1995-03-01

Developments of the State Institute for River Transport Protection, which are directed toward practical implementation of an engineering method recommended by regulatory documents for calculation of landslide phenomena, are cited; the potential of operating computer software is demonstrated. Results of calculations are compared with test data, and also with problems solved in the new developments.

The Lα (λ = 121.6 nm) solar plage contrasts calculations.

NASA Astrophysics Data System (ADS)

Bruevich, E. A.

1991-06-01

The results of calculations of Lα plage contrasts based on experimental data are presented. A three-component model ideology of Lα solar flux using "Prognoz-10" and SME daily smoothed values of Lα solar flux are applied. The values of contrast are discussed and compared with experimental values based on "Skylab" data.

The Hildebrand solubility parameters of ionic liquids-part 2.

PubMed

Marciniak, Andrzej

2011-01-01

The Hildebrand solubility parameters have been calculated for eight ionic liquids. Retention data from the inverse gas chromatography measurements of the activity coefficients at infinite dilution were used for the calculation. From the solubility parameters, the enthalpies of vaporization of ionic liquids were estimated. Results are compared with solubility parameters estimated by different methods.

Preliminary evaluation of cryogenic two-phase flow imaging using electrical capacitance tomography

NASA Astrophysics Data System (ADS)

Xie, Huangjun; Yu, Liu; Zhou, Rui; Qiu, Limin; Zhang, Xiaobin

2017-09-01

The potential application of the 2-D eight-electrode electrical capacitance tomography (ECT) to the inversion imaging of the liquid nitrogen-vaporous nitrogen (LN2-VN2) flow in the tube is theoretically evaluated. The phase distribution of the computational domain is obtained using the simultaneous iterative reconstruction technique with variable iterative step size. The detailed mathematical derivations for the calculations are presented. The calculated phase distribution for the two detached LN2 column case shows the comparable results with the water-air case, regardless of the much reduced dielectric permittivity of LN2 compared with water. The inversion images of total eight different LN2-VN2 flow patterns are presented and quantitatively evaluated by calculating the relative void fraction error and the correlation coefficient. The results demonstrate that the developed reconstruction technique for ECT has the capacity to reconstruct the phase distribution of the complex LN2-VN2 flow, while the accuracy of the inversion images is significantly influenced by the size of the discrete phase. The influence of the measurement noise on the image quality is also considered in the calculations.

Prediction of the explosion effect of aluminized explosives

NASA Astrophysics Data System (ADS)

Zhang, Qi; Xiang, Cong; Liang, HuiMin

2013-05-01

We present an approach to predict the explosion load for aluminized explosives using a numerical calculation. A code to calculate the species of detonation products of high energy ingredients and those of the secondary reaction of aluminum and the detonation products, velocity of detonation, pressure, temperature and JWL parameters of aluminized explosives has been developed in this study. Through numerical calculations carried out with this code, the predicted JWL parameters for aluminized explosives have been compared with those measured by the cylinder test. The predicted JWL parameters with this code agree with those measured by the cylinder test. Furthermore, the load of explosion for the aluminized explosive was calculated using the numerical simulation by using the JWL equation of state. The loads of explosion for the aluminized explosive obtained using the predicted JWL parameters have been compared with those using the measured JWL parameters. Both of them are almost the same. The numerical results using the predicted JWL parameters show that the explosion air shock wave is the strongest when the mass fraction of aluminum powder in the explosive mixtures is 30%. This result agrees with the empirical data.

Theoretical calculation of the melting curve of Cu-Zr binary alloys

DOE PAGES

Gunawardana, K. G.S.H.; Wilson, S. R.; Mendelev, M. I.; ...

2014-11-14

Helmholtz free energies of the dominant binary crystalline solids found in the Cu-Zr system at high temperatures close to the melting curve are calculated. This theoretical approach combines fundamental measure density functional theory (applied to the hard-sphere reference system) and a perturbative approach to include the attractive interactions. The studied crystalline solids are Cu(fcc), Cu 51Zr 14(β), CuZr(B 2), CuZr 2(C11b), Zr(hcp), and Zr(bcc). The calculated Helmholtz free energies of crystalline solids are in good agreement with results from molecular-dynamics (MD) simulations. Using the same perturbation approach, the liquid phase free energies are calculated as a function of composition andmore » temperature, from which the melting curve of the entire composition range of this system can be obtained. Phase diagrams are determined in this way for two leading embedded atom method potentials, and the results are compared with experimental data. Furthermore, theoretical melting temperatures are compared both with experimental values and with values obtained directly from MD simulations at several compositions.« less

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Marchewka, M. K.; Gunasekaran, S.; Anbalagan, G.

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted.

Amendments to (63)Ni production calculation for Hiroshima by Takamiya et al. and DS02 fluence data by Egbert et al.

PubMed

Takamiya, K; Imanaka, T; Egbert, S D; Rühm, W

2011-05-01

In a previous paper, Takamiya et al. calculated (63)Ni production in copper samples exposed to the Hiroshima atomic bomb. More specifically, they used their experimental cross-section values of the (63)Cu(n,p)(63)Ni reaction and compared the result with that of the corresponding calculation in the radiation dosimetry system DS02, which used another set of cross-section values. These results were different, and the following two reasons were found: typographical errors in several energy boundary values in the DS02 report that was also used in the calculation by Takamiya et al. and an inappropriate assumption on the cross-section values of the low neutron energy region in the calculation by Takamiya et al. These two issues are described and amended in the present report.

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1993-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1991-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

Numerical modeling of the radionuclide water pathway with HYDRUS and comparison with the IAEA model of SR 44.

PubMed

Merk, Rainer

2012-02-01

This study depicts a theoretical experiment in which the radionuclide transport through the porous material of a landfill consisting of concrete rubble (e.g., from the decommissioning of nuclear power plants) and the subsequent migration through the vadose zone and aquifer to a model well is calculated by means of the software HYDRUS-1D (Simunek et al., 2008). The radionuclides originally contained within the rubble become dissolved due to leaching caused by infiltrated rainwater. The resulting well-water contamination (in Bq/L) is calculated numerically as a function of time and location and compared with the outcome of a simplified analytic model for the groundwater pathway published by the IAEA (2005). Identical model parameters are considered. The main objective of the present work is to evaluate the predictive capacity of the more simple IAEA model using HYDRUS-1D as a reference. For most of the radionuclides considered (e.g., ¹²⁹I, and ²³⁹Pu), results from applying the IAEA model were found to be comparable to results from the more elaborate HYDRUS modeling, provided the underlying parameter values are comparable. However, the IAEA model appears to underestimate the effects resulting from, for example, high nuclide mobility, short half-life, or short-term variations in the water infiltration. The present results indicate that the IAEA model is suited for screening calculations and general recommendation purposes. However, the analysis of a specific site should be accompanied by detailed HYDRUS computer simulations. In all models considered, the calculation outcome largely depends on the choice of the sorption parameter K(d). Copyright © 2011 Elsevier Ltd. All rights reserved.

Controlled study on the cognitive and psychological effect of coloring and drawing in mild Alzheimer's disease patients.

PubMed

Hattori, Hideyuki; Hattori, Chikako; Hokao, Chieko; Mizushima, Kumiko; Mase, Toru

2011-10-01

Art therapy has been reported to have effects on mental symptoms in patients with dementia, and its usefulness is expected. We performed a controlled trial to evaluate the usefulness of art therapy compared with calculation training in patients with mild Alzheimer's disease.   Thirty-nine patients with Alzheimer's disease showing slightly decreased cognitive function allowing treatment on an outpatient basis were randomly allocated to art therapy and control (learning therapy using calculation) groups, and intervention was performed once weekly for 12weeks.   Comparison of the results of evaluation between before and after therapy in each group showed significant improvement in the Apathy Scale in the art therapy group (P=0.014) and in the Mini-Mental State Examination score (P=0.015) in the calculation drill group, but no significant differences in the other items between the two groups. Patients showing a 10% or greater improvement were compared between the two groups. Significant improvement in the quality of life (QOL) was observed in the art therapy compared with the calculation training group (P=0.038, odds ratio, 5.54). anova concerning improvement after each method revealed no significant difference in any item. These results suggested improvement in at least the vitality and the QOL of patients with mild Alzheimer's disease after art therapy compared with calculation, but no marked comprehensive differences between the two methods. In non-pharmacological therapy for dementia, studies attaching importance to the motivation and satisfaction of patients and their family members rather than the superiority of methods may be necessary in the future. © 2011 Japan Geriatrics Society.

Comment on "Comparative study of ab initio nonradiative recombination rate calculations under different formalisms"

NASA Astrophysics Data System (ADS)

Wickramaratne, Darshana; Shen, Jimmy-Xuan; Alkauskas, Audrius; Van de Walle, Chris G.

2018-02-01

In a recent article [Phys. Rev. B 91, 205315 (2015), 10.1103/PhysRevB.91.205315] Shi, Xu, and Wang presented a comparison of several formalisms to calculate nonradiative recombination rates and concluded the "one-dimensional (1D) quantum formula" that was used by Alkauskas et al. [Phys. Rev. B 90, 075202 (2014), 10.1103/PhysRevB.90.075202] is insufficient to accurately describe nonradiative capture rates. Our analysis of the results of Shi, Xu, and Wang indicates that their conclusions about the 1D quantum formula are unfounded and stem from an error in their calculations. Our own calculations demonstrate that the 1D quantum formula approach yields reliable and accurate results for nonradiative recombination rates.

Flow processes in overexpanded chemical rocket nozzles. Part 2: Side loads due to asymmetric separation

NASA Technical Reports Server (NTRS)

Schmucker, R. H.

1984-01-01

Methods for measuring the lateral forces, occurring as a result of asymmetric nozzle flow separation, are discussed. The effect of some parameters on the side load is explained. A new method was developed for calculation of the side load. The values calculated are compared with side load data of the J-2 engine. Results are used for predicting side loads of the space shuttle main engine.

Validation of a Computational Fluid Dynamics (CFD) Code for Supersonic Axisymmetric Base Flow

NASA Technical Reports Server (NTRS)

Tucker, P. Kevin

1993-01-01

The ability to accurately and efficiently calculate the flow structure in the base region of bodies of revolution in supersonic flight is a significant step in CFD code validation for applications ranging from base heating for rockets to drag for protectives. The FDNS code is used to compute such a flow and the results are compared to benchmark quality experimental data. Flowfield calculations are presented for a cylindrical afterbody at M = 2.46 and angle of attack a = O. Grid independent solutions are compared to mean velocity profiles in the separated wake area and downstream of the reattachment point. Additionally, quantities such as turbulent kinetic energy and shear layer growth rates are compared to the data. Finally, the computed base pressures are compared to the measured values. An effort is made to elucidate the role of turbulence models in the flowfield predictions. The level of turbulent eddy viscosity, and its origin, are used to contrast the various turbulence models and compare the results to the experimental data.

Measurement and calculation of forces in a magnetic journal bearing actuator

NASA Technical Reports Server (NTRS)

Knight, Josiah; Mccaul, Edward; Xia, Zule

1991-01-01

Numerical calculations and experimental measurements of forces from an actuator of the type used in active magnetic journal bearings are presented. The calculations are based on solution of the scalar magnetic potential field in and near the gap regions. The predicted forces from single magnet with steady current are compared with experimental measurements in the same geometry. The measured forces are smaller than calculated ones in the principal direction but are larger than calculated in the normal direction. This combination of results indicate that material and spatial effects other than saturation play roles in determining the force available from an actuator.

The Impact of Monte Carlo Dose Calculations on Intensity-Modulated Radiation Therapy

NASA Astrophysics Data System (ADS)

Siebers, J. V.; Keall, P. J.; Mohan, R.

The effect of dose calculation accuracy for IMRT was studied by comparing different dose calculation algorithms. A head and neck IMRT plan was optimized using a superposition dose calculation algorithm. Dose was re-computed for the optimized plan using both Monte Carlo and pencil beam dose calculation algorithms to generate patient and phantom dose distributions. Tumor control probabilities (TCP) and normal tissue complication probabilities (NTCP) were computed to estimate the plan outcome. For the treatment plan studied, Monte Carlo best reproduces phantom dose measurements, the TCP was slightly lower than the superposition and pencil beam results, and the NTCP values differed little.

A Method for Calculating Transient Surface Temperatures and Surface Heating Rates for High-Speed Aircraft

NASA Technical Reports Server (NTRS)

Quinn, Robert D.; Gong, Leslie

2000-01-01

This report describes a method that can calculate transient aerodynamic heating and transient surface temperatures at supersonic and hypersonic speeds. This method can rapidly calculate temperature and heating rate time-histories for complete flight trajectories. Semi-empirical theories are used to calculate laminar and turbulent heat transfer coefficients and a procedure for estimating boundary-layer transition is included. Results from this method are compared with flight data from the X-15 research vehicle, YF-12 airplane, and the Space Shuttle Orbiter. These comparisons show that the calculated values are in good agreement with the measured flight data.

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

Mao, R; Tian, L; Ge, H

Purpose: To evaluate the dosimetry of microscopic disease (MD) region of lung cancer in stereotactic body radiation therapy (SBRT). Methods: For simplicity, we assume organ moves along one dimension. The probability distribution function of tumor position was calculated according to the breathing cycle. The dose to the MD region was obtained through accumulating the treatment planning system calculated doses at different positions in a breathing cycle. A phantom experiment was then conducted to validate the calculated results using a motion phantom (The CIRS ‘Dynamic’ Thorax Phantom). The simulated breathing pattern used a cos4(x) curve with an amplitude of 10mm. Amore » 3-D conformal 7-field plan with 6X energy was created and the dose was calculated in the average intensity projection (AIP) simulation CT images. Both films (EBT2) and optically stimulated luminescence (OSL) detectors were inserted in the target of the phantom to measure the dose during radiation delivery (Varian Truebeam) and results were compared to planning dose parameters. Results: The Gamma analysis (3%/3mm) between measured dose using EBT2 film and calculated dose using AIP was 80.5%, indicating substantial dosimetric differences. While the Gamma analysis (3%/3mm) between measured dose using EBT2 and accumulated dose using 4D-CT was 98.9%, indicating the necessity of dose accumulation using 4D-CT. The measured doses using OSL and theoretically calculated doses using probability distribution function at the corresponding position were comparable. Conclusion: Use of static dose calculation in the treatment planning system could substantially underestimate the actually delivered dose in the MD region for a moving target. Funding Supported by NSFC, No.81372436.« less

Annular tautomerism: experimental observations and quantum mechanics calculations.

PubMed

Cruz-Cabeza, Aurora J; Schreyer, Adrian; Pitt, William R

2010-06-01

The use of MP2 level quantum mechanical (QM) calculations on isolated heteroaromatic ring systems for the prediction of the tautomeric propensities of whole molecules in a crystalline environment was examined. A Polarisable Continuum Model was used in the calculations to account for environment effects on the tautomeric relative stabilities. The calculated relative energies of tautomers were compared to relative abundances within the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB). The work was focussed on 84 annular tautomeric forms of 34 common ring systems. Good agreement was found between the calculations and the experimental data even if the quantity of these data was limited in many cases. The QM results were compared to those produced by much faster semiempirical calculations. In a search for other sources of the useful experimental data, the relative numbers of known compounds in which prototropic positions were often substituted by heavy atoms were also analysed. A scheme which groups all annular tautomeric transformations into 10 classes was developed. The scheme was designed to encompass a comprehensive set of known and theoretically possible tautomeric ring systems generated as part of a previous study. General trends across analogous ring systems were detected as a result. The calculations and statistics collected on crystallographic data as well as the general trends observed should be useful for the better modelling of annular tautomerism in the applications such as computer-aided drug design, small molecule crystal structure prediction, the naming of compounds and the interpretation of protein-small molecule crystal structures.

Annular tautomerism: experimental observations and quantum mechanics calculations

NASA Astrophysics Data System (ADS)

Cruz-Cabeza, Aurora J.; Schreyer, Adrian; Pitt, William R.

2010-06-01

The use of MP2 level quantum mechanical (QM) calculations on isolated heteroaromatic ring systems for the prediction of the tautomeric propensities of whole molecules in a crystalline environment was examined. A Polarisable Continuum Model was used in the calculations to account for environment effects on the tautomeric relative stabilities. The calculated relative energies of tautomers were compared to relative abundances within the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB). The work was focussed on 84 annular tautomeric forms of 34 common ring systems. Good agreement was found between the calculations and the experimental data even if the quantity of these data was limited in many cases. The QM results were compared to those produced by much faster semiempirical calculations. In a search for other sources of the useful experimental data, the relative numbers of known compounds in which prototropic positions were often substituted by heavy atoms were also analysed. A scheme which groups all annular tautomeric transformations into 10 classes was developed. The scheme was designed to encompass a comprehensive set of known and theoretically possible tautomeric ring systems generated as part of a previous study. General trends across analogous ring systems were detected as a result. The calculations and statistics collected on crystallographic data as well as the general trends observed should be useful for the better modelling of annular tautomerism in the applications such as computer-aided drug design, small molecule crystal structure prediction, the naming of compounds and the interpretation of protein—small molecule crystal structures.

Validation of a dynamic linked segment model to calculate joint moments in lifting.

PubMed

de Looze, M P; Kingma, I; Bussmann, J B; Toussaint, H M

1992-08-01

A two-dimensional dynamic linked segment model was constructed and applied to a lifting activity. Reactive forces and moments were calculated by an instantaneous approach involving the application of Newtonian mechanics to individual adjacent rigid segments in succession. The analysis started once at the feet and once at a hands/load segment. The model was validated by comparing predicted external forces and moments at the feet or at a hands/load segment to actual values, which were simultaneously measured (ground reaction force at the feet) or assumed to be zero (external moments at feet and hands/load and external forces, beside gravitation, at hands/load). In addition, results of both procedures, in terms of joint moments, including the moment at the intervertebral disc between the fifth lumbar and first sacral vertebra (L5-S1), were compared. A correlation of r = 0.88 between calculated and measured vertical ground reaction forces was found. The calculated external forces and moments at the hands showed only minor deviations from the expected zero level. The moments at L5-S1, calculated starting from feet compared to starting from hands/load, yielded a coefficient of correlation of r = 0.99. However, moments calculated from hands/load were 3.6% (averaged values) and 10.9% (peak values) higher. This difference is assumed to be due mainly to erroneous estimations of the positions of centres of gravity and joint rotation centres. The estimation of the location of L5-S1 rotation axis can affect the results significantly. Despite the numerous studies estimating the load on the low back during lifting on the basis of linked segment models, only a few attempts to validate these models have been made. This study is concerned with the validity of the presented linked segment model. The results support the model's validity. Effects of several sources of error threatening the validity are discussed. Copyright © 1992. Published by Elsevier Ltd.

Study of Gamow-Teller strength and associated weak-rates on odd-A nuclei in stellar matter

NASA Astrophysics Data System (ADS)

Majid, Muhammad; Nabi, Jameel-Un; Riaz, Muhammad

In a recent study by Cole et al. [A. L. Cole et al., Phys. Rev. C 86 (2012) 015809], it was concluded that quasi-particle random phase approximation (QRPA) calculations show larger deviations and overestimate the total experimental Gamow-Teller (GT) strength. It was also concluded that QRPA calculated electron capture rates exhibit larger deviation than those derived from the measured GT strength distributions. The main purpose of this study is to probe the findings of the Cole et al. paper. This study gives useful information on the performance of QRPA-based nuclear models. As per simulation results, the capturing of electrons that occur on medium heavy isotopes have a significant role in decreasing the ratio of electron-to-baryon content of the stellar interior during the late stages of core evolution. We report the calculation of allowed charge-changing transitions strength for odd-A fp-shell nuclei (45Sc and 55Mn) by employing the deformed pn-QRPA approach. The computed GT transition strength is compared with previous theoretical calculations and measured data. For stellar applications, the corresponding electron capture rates are computed and compared with rates using previously calculated and measured GT values. Our finding shows that our calculated results are in decent accordance with measured data. At higher stellar temperature, our calculated electron capture rates are larger than those calculated by independent particle model (IPM) and shell model. It was further concluded that at low temperature and high density regions, the positron emission weak-rates from 45Sc and 55Mn may be neglected in simulation codes.

Diffraction and geometrical optical transfer functions: calculation time comparison

NASA Astrophysics Data System (ADS)

Díaz, José Antonio; Mahajan, Virendra N.

2017-08-01

In a recent paper, we compared the diffraction and geometrical optical transfer functions (OTFs) of an optical imaging system, and showed that the GOTF approximates the DOTF within 10% when a primary aberration is about two waves or larger [Appl. Opt., 55, 3241-3250 (2016)]. In this paper, we determine and compare the times to calculate the DOTF by autocorrelation or digital autocorrelation of the pupil function, and by a Fourier transform (FT) of the point-spread function (PSF); and the GOTF by a FT of the geometrical PSF and its approximation, the spot diagram. Our starting point for calculating the DOTF is the wave aberrations of the system in its pupil plane, and the ray aberrations in the image plane for the GOTF. The numerical results for primary aberrations and a typical imaging system show that the direct integrations are slow, but the calculation of the DOTF by a FT of the PSF is generally faster than the GOTF calculation by a FT of the spot diagram.

The effect of different calculation methods of flywheel parameters on the Wingate Anaerobic Test.

PubMed

Coleman, S G; Hale, T

1998-08-01

Researchers compared different methods of calculating kinetic parameters of friction-braked cycle ergometers, and the subsequent effects on calculating power outputs in the Wingate Anaerobic Test (WAnT). Three methods of determining flywheel moment of inertia and frictional torque were investigated, requiring "run-down" tests and segmental geometry. Parameters were used to calculate corrected power outputs from 10 males in a 30-s WAnT against a load related to body mass (0.075 kg.kg-1). Wingate Indices of maximum (5 s) power, work, and fatigue index were also compared. Significant differences were found between uncorrected and corrected power outputs and between correction methods (p < .05). The same finding was evident for all Wingate Indices (p < .05). Results suggest that WAnT must be corrected to give true power outputs and that choosing an appropriate correction calculation is important. Determining flywheel moment of inertia and frictional torque using unloaded run-down tests is recommended.

Exploring the performance of thin-film superconducting multilayers as kinetic inductance detectors for low-frequency detection

NASA Astrophysics Data System (ADS)

Zhao, Songyuan; Goldie, D. J.; Withington, S.; Thomas, C. N.

2018-01-01

We have solved numerically the diffusive Usadel equations that describe the spatially varying superconducting proximity effect in Ti-Al thin-film bi- and trilayers with thickness values that are suitable for kinetic inductance detectors (KIDs) to operate as photon detectors with detection thresholds in the frequency range of 50-90 GHz. Using Nam’s extension of the Mattis-Bardeen calculation of the superconductor complex conductivity, we show how to calculate the surface impedance for the spatially varying case, and hence the surface impedance quality factor. In addition, we calculate energy-and spatially-averaged quasiparticle lifetimes at temperatures well-below the transition temperature and compare to calculation in Al. Our results for the pair-breaking threshold demonstrate differences between bilayers and trilayers with the same total film thicknesses. We also predict high quality factors and long multilayer-averaged quasiparticle recombination times compared to thin-film Al. Our calculations give a route for designing KIDs to operate in this scientifically-important frequency regime.

Collection Efficiency and Ice Accretion Characteristics of Two Full Scale and One 1/4 Scale Business Jet Horizontal Tails

NASA Technical Reports Server (NTRS)

Bidwell, Colin S.; Papadakis, Michael

2005-01-01

Collection efficiency and ice accretion calculations have been made for a series of business jet horizontal tail configurations using a three-dimensional panel code, an adaptive grid code, and the NASA Glenn LEWICE3D grid based ice accretion code. The horizontal tail models included two full scale wing tips and a 25 percent scale model. Flow solutions for the horizontal tails were generated using the PMARC panel code. Grids used in the ice accretion calculations were generated using the adaptive grid code ICEGRID. The LEWICE3D grid based ice accretion program was used to calculate impingement efficiency and ice shapes. Ice shapes typifying rime and mixed icing conditions were generated for a 30 minute hold condition. All calculations were performed on an SGI Octane computer. The results have been compared to experimental flow and impingement data. In general, the calculated flow and collection efficiencies compared well with experiment, and the ice shapes appeared representative of the rime and mixed icing conditions for which they were calculated.

ADHD and math - The differential effect on calculation and estimation.

PubMed

Ganor-Stern, Dana; Steinhorn, Ofir

2018-05-31

Adults with ADHD were compared to controls when solving multiplication problems exactly and when estimating the results of multidigit multiplication problems relative to reference numbers. The ADHD participants were slower than controls in the exact calculation and in the estimation tasks, but not less accurate. The ADHD participants were similar to controls in showing enhanced accuracy and speed for smaller problem sizes, for trials in which the reference numbers were smaller (vs. larger) than the exact answers and for reference numbers that were far (vs. close) from the exact answer. The two groups similarly used the approximated calculation and the sense of magnitude strategies. They differed however in strategy execution, mainly of the approximated calculation strategy, which requires working memory resources. The increase in reaction time associated with using the approximated calculation strategy was larger for the ADHD compared to the control participants. Thus, ADHD seems to selectively impair calculation processes in estimation tasks that rely on working memory, but it does not hamper estimation skills that are based on sense of magnitude. The educational implications of these findings are discussed. Copyright © 2018. Published by Elsevier B.V.

Density functional theory study of structural, electronic, and thermal properties of Pt, Pd, Rh, Ir, Os and PtPd X (X = Ir, Os, and Rh) alloys

NASA Astrophysics Data System (ADS)

Shabbir, Ahmed; Muhammad, Zafar; M, Shakil; M, A. Choudhary

2016-03-01

The structural, electronic, mechanical, and thermal properties of Pt, Pd, Rh, Ir, Os metals and their alloys PtPdX (X = Ir, Os and Rh) are studied systematically using ab initio density functional theory. The groundstate properties such as lattice constant and bulk modulus are calculated to find the equilibrium atomic position for stable alloys. The electronic band structure and density of states are calculated to study the electronic behavior of metals on making their alloys. The electronic properties substantiate the metallic behavior for all studied materials. The firstprinciples density functional perturbation theory as implemented in quasi-harmonic approximation is used for the calculations of thermal properties. We have calculated the thermal properties such as the Debye temperature, vibrational energy, entropy and constant-volume specific heat. The calculated properties are compared with the previously reported experimental and theoretical data for metals and are found to be in good agreement. Calculated results for alloys could not be compared because there is no data available in the literature with such alloy composition.

A Comparison of the Age-Spectra from Data Assimilation Models

NASA Technical Reports Server (NTRS)

Schoeberl, Mark R.; Douglass, Anne R.; Zhu, Zheng-Xin; Pawson, Steven; Einaudi, Franco (Technical Monitor)

2002-01-01

We use kinematic and diabatic back trajectory calculations, driven by winds from a general circulation model (GCM) and two different data assimilation systems (DAS), to compute the age spectrum at three latitudes in the lower stratosphere. The age-spectra are compared to chemical transport model (CTM) calculations, and the mean ages from all of these studies are compared to observations. The age spectra computed using the GCM winds show a reasonably well-isolated tropics in good agreement with observations; however, the age spectra determined from the DAS differ from the GCM spectra. For the diabatic trajectory calculations, the age spectrum is too broad as a result of too much exchange between the tropics and mid-latitudes. The age spectrum determined using the kinematic trajectory calculation is less broad and lacks an age offset; both of these features are due to excessive vertical dispersion of parcels. The tropical and mid-latitude mean age difference between the diabatically and kinematically determined age-spectra is about one year, the former being older. The CTM calculation of the age spectrum using the DAS winds shows the same dispersive characteristics of the kinematic trajectory calculation. These results suggest that the current DAS products will not give realistic trace gas distributions for long integrations; they also help explain why the mean ages determined in a number of previous DAS driven CTM's are too young compared with observations. Finally, we note trajectory-generated age spectra show significant age anomalies correlated with the seasonal cycles, and these anomalies can be linked to year-to-year variations in the tropical heating rate. These anomalies are suppressed in the CTM spectra suggesting that the CTM transport is too diffusive.

Treatment planning for radiotherapy with very high-energy electron beams and comparison of VHEE and VMAT plans

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

Bazalova-Carter, Magdalena; Qu, Bradley; Palma, Bianey

2015-05-15

Purpose: The aim of this work was to develop a treatment planning workflow for rapid radiotherapy delivered with very high-energy electron (VHEE) scanning pencil beams of 60–120 MeV and to study VHEE plans as a function of VHEE treatment parameters. Additionally, VHEE plans were compared to clinical state-of-the-art volumetric modulated arc therapy (VMAT) photon plans for three cases. Methods: VHEE radiotherapy treatment planning was performed by linking EGSnrc Monte Carlo (MC) dose calculations with inverse treatment planning in a research version of RayStation. In order to study the effect of VHEE treatment parameters on VHEE dose distributions, a MATLAB graphicalmore » user interface (GUI) for calculation of VHEE MC pencil beam doses was developed. Through the GUI, pediatric case MC simulations were run for a number of beam energies (60, 80, 100, and 120 MeV), number of beams (13, 17, and 36), pencil beam spot (0.1, 1.0, and 3.0 mm) and grid (2.0, 2.5, and 3.5 mm) sizes, and source-to-axis distance, SAD (40 and 50 cm). VHEE plans for the pediatric case calculated with the different treatment parameters were optimized and compared. Furthermore, 100 MeV VHEE plans for the pediatric case, a lung, and a prostate case were calculated and compared to the clinically delivered VMAT plans. All plans were normalized such that the 100% isodose line covered 95% of the target volume. Results: VHEE beam energy had the largest effect on the quality of dose distributions of the pediatric case. For the same target dose, the mean doses to organs at risk (OARs) decreased by 5%–16% when planned with 100 MeV compared to 60 MeV, but there was no further improvement in the 120 MeV plan. VHEE plans calculated with 36 beams outperformed plans calculated with 13 and 17 beams, but to a more modest degree (<8%). While pencil beam spacing and SAD had a small effect on VHEE dose distributions, 0.1–3 mm pencil beam sizes resulted in identical dose distributions. For the 100 MeV VHEE pediatric plan, OAR doses were up to 70% lower and the integral dose was 33% lower for VHEE compared to 6 MV VMAT. Additionally, VHEE conformity indices (CI{sub 100} = 1.09 and CI{sub 50} = 4.07) were better than VMAT conformity indices (CI{sub 100} = 1.30 and CI{sub 50} = 6.81). The 100 MeV VHEE lung plan resulted in mean dose decrease to all OARs by up to 27% for the same target coverage compared to the clinical 6 MV flattening filter-free (FFF) VMAT plan. The 100 MeV prostate plan resulted in 3% mean dose increase to the penile bulb and the urethra, but all other OAR mean doses were lower compared to the 15 MV VMAT plan. The lung case CI{sub 100} and CI{sub 50} conformity indices were 3% and 8% lower, respectively, in the VHEE plan compared to the VMAT plan. The prostate case CI{sub 100} and CI{sub 50} conformity indices were 1% higher and 8% lower, respectively, in the VHEE plan compared to the VMAT plan. Conclusions: The authors have developed a treatment planning workflow for MC dose calculation of pencil beams and optimization for treatment planning of VHEE radiotherapy. The authors have demonstrated that VHEE plans resulted in similar or superior dose distributions for pediatric, lung, and prostate cases compared to clinical VMAT plans.« less

Incidence of the muffin-tin approximation on the electronic structure of large clusters calculated by the MS-LSD method: The typical case of C{sub 60}

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

Razafinjanahary, H.; Rogemond, F.; Chermette, H.

The MS-LSD method remains a method of interest when rapidity and small computer resources are required; its main drawback is some lack of accuracy, mainly due to the muffin-tin distribution of the potential. In the case of large clusters or molecules, the use of an empty sphere to fill, in part, the large intersphere region can improve greatly the results. Calculations bearing on C{sub 60} has been undertaken to underline this trend, because, on the one hand, the fullerenes exhibit a remarkable possibility to fit a large empty sphere in the center of the cluster and, on the other hand,more » numerous accurate calculations have already been published, allowing quantitative comparison with results. The author`s calculations suggest that in case of added empty sphere the results compare well with the results of more accurate calculations. The calculated electron affinity for C{sub 60} and C{sub 60}{sup {minus}} are in reasonable agreement with experimental values, but the stability of C{sub 60}{sup 2-} in gas phase is not found. 35 refs., 3 figs., 5 tabs.« less

The application of the pilot points in groundwater numerical inversion model

NASA Astrophysics Data System (ADS)

Hu, Bin; Teng, Yanguo; Cheng, Lirong

2015-04-01

Numerical inversion simulation of groundwater has been widely applied in groundwater. Compared to traditional forward modeling, inversion model has more space to study. Zones and inversing modeling cell by cell are conventional methods. Pilot points is a method between them. The traditional inverse modeling method often uses software dividing the model into several zones with a few parameters needed to be inversed. However, distribution is usually too simple for modeler and result of simulation deviation. Inverse cell by cell will get the most actual parameter distribution in theory, but it need computational complexity greatly and quantity of survey data for geological statistical simulation areas. Compared to those methods, pilot points distribute a set of points throughout the different model domains for parameter estimation. Property values are assigned to model cells by Kriging to ensure geological units within the parameters of heterogeneity. It will reduce requirements of simulation area geological statistics and offset the gap between above methods. Pilot points can not only save calculation time, increase fitting degree, but also reduce instability of numerical model caused by numbers of parameters and other advantages. In this paper, we use pilot point in a field which structure formation heterogeneity and hydraulics parameter was unknown. We compare inversion modeling results of zones and pilot point methods. With the method of comparative analysis, we explore the characteristic of pilot point in groundwater inversion model. First, modeler generates an initial spatially correlated field given a geostatistical model by the description of the case site with the software named Groundwater Vistas 6. Defining Kriging to obtain the value of the field functions over the model domain on the basis of their values at measurement and pilot point locations (hydraulic conductivity), then we assign pilot points to the interpolated field which have been divided into 4 zones. And add range of disturbance values to inversion targets to calculate the value of hydraulic conductivity. Third, after inversion calculation (PEST), the interpolated field will minimize an objective function measuring the misfit between calculated and measured data. It's an optimization problem to find the optimum value of parameters. After the inversion modeling, the following major conclusion can be found out: (1) In a field structure formation is heterogeneity, the results of pilot point method is more real: better fitting result of parameters, more stable calculation of numerical simulation (stable residual distribution). Compared to zones, it is better of reflecting the heterogeneity of study field. (2) Pilot point method ensures that each parameter is sensitive and not entirely dependent on other parameters. Thus it guarantees the relative independence and authenticity of parameters evaluation results. However, it costs more time to calculate than zones. Key words: groundwater; pilot point; inverse model; heterogeneity; hydraulic conductivity

SU-E-T-339: Dosimetric Verification of Acuros XB Dose Calculation Algorithm On An Air Cavity for 6-MV Flattening Filter-Free Beam

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

Kang, S; Suh, T; Chung, J

Purpose: This study was to verify the accuracy of Acuros XB (AXB) dose calculation algorithm on an air cavity for a single radiation field using 6-MV flattening filter-free (FFF) beam. Methods: A rectangular slab phantom containing an air cavity was made for this study. The CT images of the phantom for dose calculation were scanned with and without film at measurement depths (4.5, 5.5, 6.5 and 7.5 cm). The central axis doses (CADs) and the off-axis doses (OADs) were measured by film and calculated with Analytical Anisotropic Algorithm (AAA) and AXB for field sizes ranging from 2 Χ 2 tomore » 5 Χ 5 cm{sup 2} of 6-MV FFF beams. Both algorithms were divided into AXB-w and AAA -w when included the film in phantom for dose calculation, and AXB-w/o and AAA-w/o in calculation without film. The calculated OADs for both algorithms were compared with the measured OADs and difference values were determined using root means squares error (RMSE) and gamma evaluation. Results: The percentage differences (%Diffs) between the measured and calculated CAD for AXB-w was most agreement than others. Compared to the %Diff with and without film, the %Diffs with film were decreased than without within both algorithms. The %Diffs for both algorithms were reduced with increasing field size and increased relative to the depth increment. RMSEs of CAD for AXB-w were within 10.32% for both inner-profile and penumbra, while the corresponding values of AAA-w appeared to 96.50%. Conclusion: This study demonstrated that the dose calculation with AXB within air cavity shows more accurate than with AAA compared to the measured dose. Furthermore, we found that the AXB-w was superior to AXB-w/o in this region when compared against the measurements.« less

Independent Monte-Carlo dose calculation for MLC based CyberKnife radiotherapy

NASA Astrophysics Data System (ADS)

Mackeprang, P.-H.; Vuong, D.; Volken, W.; Henzen, D.; Schmidhalter, D.; Malthaner, M.; Mueller, S.; Frei, D.; Stampanoni, M. F. M.; Dal Pra, A.; Aebersold, D. M.; Fix, M. K.; Manser, P.

2018-01-01

This work aims to develop, implement and validate a Monte Carlo (MC)-based independent dose calculation (IDC) framework to perform patient-specific quality assurance (QA) for multi-leaf collimator (MLC)-based CyberKnife® (Accuray Inc., Sunnyvale, CA) treatment plans. The IDC framework uses an XML-format treatment plan as exported from the treatment planning system (TPS) and DICOM format patient CT data, an MC beam model using phase spaces, CyberKnife MLC beam modifier transport using the EGS++ class library, a beam sampling and coordinate transformation engine and dose scoring using DOSXYZnrc. The framework is validated against dose profiles and depth dose curves of single beams with varying field sizes in a water tank in units of cGy/Monitor Unit and against a 2D dose distribution of a full prostate treatment plan measured with Gafchromic EBT3 (Ashland Advanced Materials, Bridgewater, NJ) film in a homogeneous water-equivalent slab phantom. The film measurement is compared to IDC results by gamma analysis using 2% (global)/2 mm criteria. Further, the dose distribution of the clinical treatment plan in the patient CT is compared to TPS calculation by gamma analysis using the same criteria. Dose profiles from IDC calculation in a homogeneous water phantom agree within 2.3% of the global max dose or 1 mm distance to agreement to measurements for all except the smallest field size. Comparing the film measurement to calculated dose, 99.9% of all voxels pass gamma analysis, comparing dose calculated by the IDC framework to TPS calculated dose for the clinical prostate plan shows 99.0% passing rate. IDC calculated dose is found to be up to 5.6% lower than dose calculated by the TPS in this case near metal fiducial markers. An MC-based modular IDC framework was successfully developed, implemented and validated against measurements and is now available to perform patient-specific QA by IDC.

Response to actual and simulated recordings of conventional takeoff and landing jet aircraft

NASA Technical Reports Server (NTRS)

Mabry, J. E.; Sullivan, B. M.

1978-01-01

Comparability between noise characteristics of synthesized recordings of aircraft in flight and actual recordings were investigated. Although the synthesized recordings were more smoothly time-varying than the actual recordings and the synthesizer could not produce a comb-filter effect that was present in the actual recordings, results supported the conclusion that annoyance response is comparable to the synthesized and actual recordings. A correction for duration markedly improved the validity of engineering calculation procedures designed to measure noise annoyance. Results led to the conclusion that the magnitude estimation psychophysical method was a highly reliable approach for evaluating engineering calculation procedures designed to measure noise annoyance. For repeated presentations of pairs of actual recordings, differences between judgment results for identical signals ranged from 0.0 to 0.5 db.

SU-F-T-600: Influence of Acuros XB and AAA Dose Calculation Algorithms On Plan Quality Metrics and Normal Lung Doses in Lung SBRT

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

Yaparpalvi, R; Mynampati, D; Kuo, H

Purpose: To study the influence of superposition-beam model (AAA) and determinant-photon transport-solver (Acuros XB) dose calculation algorithms on the treatment plan quality metrics and on normal lung dose in Lung SBRT. Methods: Treatment plans of 10 Lung SBRT patients were randomly selected. Patients were prescribed to a total dose of 50-54Gy in 3–5 fractions (10?5 or 18?3). Doses were optimized accomplished with 6-MV using 2-arcs (VMAT). Doses were calculated using AAA algorithm with heterogeneity correction. For each plan, plan quality metrics in the categories- coverage, homogeneity, conformity and gradient were quantified. Repeat dosimetry for these AAA treatment plans was performedmore » using AXB algorithm with heterogeneity correction for same beam and MU parameters. Plan quality metrics were again evaluated and compared with AAA plan metrics. For normal lung dose, V{sub 20} and V{sub 5} to (Total lung- GTV) were evaluated. Results: The results are summarized in Supplemental Table 1. PTV volume was mean 11.4 (±3.3) cm{sup 3}. Comparing RTOG 0813 protocol criteria for conformality, AXB plans yielded on average, similar PITV ratio (individual PITV ratio differences varied from −9 to +15%), reduced target coverage (−1.6%) and increased R50% (+2.6%). Comparing normal lung doses, the lung V{sub 20} (+3.1%) and V{sub 5} (+1.5%) were slightly higher for AXB plans compared to AAA plans. High-dose spillage ((V105%PD - PTV)/ PTV) was slightly lower for AXB plans but the % low dose spillage (D2cm) was similar between the two calculation algorithms. Conclusion: AAA algorithm overestimates lung target dose. Routinely adapting to AXB for dose calculations in Lung SBRT planning may improve dose calculation accuracy, as AXB based calculations have been shown to be closer to Monte Carlo based dose predictions in accuracy and with relatively faster computational time. For clinical practice, revisiting dose-fractionation in Lung SBRT to correct for dose overestimates attributable to algorithm may very well be warranted.« less

SU-E-T-226: Correction of a Standard Model-Based Dose Calculator Using Measurement Data

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

Chen, M; Jiang, S; Lu, W

Purpose: To propose a hybrid method that combines advantages of the model-based and measurement-based method for independent dose calculation. Modeled-based dose calculation, such as collapsed-cone-convolution/superposition (CCCS) or the Monte-Carlo method, models dose deposition in the patient body accurately; however, due to lack of detail knowledge about the linear accelerator (LINAC) head, commissioning for an arbitrary machine is tedious and challenging in case of hardware changes. On the contrary, the measurement-based method characterizes the beam property accurately but lacks the capability of dose disposition modeling in heterogeneous media. Methods: We used a standard CCCS calculator, which is commissioned by published data,more » as the standard model calculator. For a given machine, water phantom measurements were acquired. A set of dose distributions were also calculated using the CCCS for the same setup. The difference between the measurements and the CCCS results were tabulated and used as the commissioning data for a measurement based calculator. Here we used a direct-ray-tracing calculator (ΔDRT). The proposed independent dose calculation consists of the following steps: 1. calculate D-model using CCCS. 2. calculate D-ΔDRT using ΔDRT. 3. combine Results: D=D-model+D-ΔDRT. Results: The hybrid dose calculation was tested on digital phantoms and patient CT data for standard fields and IMRT plan. The results were compared to dose calculated by the treatment planning system (TPS). The agreement of the hybrid and the TPS was within 3%, 3 mm for over 98% of the volume for phantom studies and lung patients. Conclusion: The proposed hybrid method uses the same commissioning data as those for the measurement-based method and can be easily extended to any non-standard LINAC. The results met the accuracy, independence, and simple commissioning criteria for an independent dose calculator.« less

Validation of Computerized Automatic Calculation of the Sequential Organ Failure Assessment Score

PubMed Central

Harrison, Andrew M.; Pickering, Brian W.; Herasevich, Vitaly

2013-01-01

Purpose. To validate the use of a computer program for the automatic calculation of the sequential organ failure assessment (SOFA) score, as compared to the gold standard of manual chart review. Materials and Methods. Adult admissions (age > 18 years) to the medical ICU with a length of stay greater than 24 hours were studied in the setting of an academic tertiary referral center. A retrospective cross-sectional analysis was performed using a derivation cohort to compare automatic calculation of the SOFA score to the gold standard of manual chart review. After critical appraisal of sources of disagreement, another analysis was performed using an independent validation cohort. Then, a prospective observational analysis was performed using an implementation of this computer program in AWARE Dashboard, which is an existing real-time patient EMR system for use in the ICU. Results. Good agreement between the manual and automatic SOFA calculations was observed for both the derivation (N=94) and validation (N=268) cohorts: 0.02 ± 2.33 and 0.29 ± 1.75 points, respectively. These results were validated in AWARE (N=60). Conclusion. This EMR-based automatic tool accurately calculates SOFA scores and can facilitate ICU decisions without the need for manual data collection. This tool can also be employed in a real-time electronic environment. PMID:23936639

Numeric kinetic energy operators for molecules in polyspherical coordinates

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

Sadri, Keyvan; Meyer, Hans-Dieter; Lauvergnat, David

Generalized curvilinear coordinates, as, e.g., polyspherical coordinates, are in general better adapted to the resolution of the nuclear Schroedinger equation than rectilinear ones like the normal mode coordinates. However, analytical expressions of the kinetic energy operators (KEOs) for molecular systems in polyspherical coordinates may be prohibitively complicated for large systems. In this paper we propose a method to generate a KEO numerically and bring it to a form practicable for dynamical calculations. To examine the new method we calculated vibrational spectra and eigenenergies for nitrous acid (HONO) and compare it with results obtained with an exact analytical KEO derived previouslymore » [F. Richter, P. Rosmus, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 120, 6072 (2004)]. In a second example we calculated {pi}{yields}{pi}* photoabsorption spectrum and eigenenergies of ethene (C{sub 2}H{sub 4}) and compared it with previous work [M. R. Brill, F. Gatti, D. Lauvergnat, and H.-D. Meyer, Chem. Phys. 338, 186 (2007)]. In this ethene study the dimensionality was reduced from 12 to 6 by freezing six internal coordinates. Results for both molecules show that the proposed method for obtaining an approximate KEO is reliable for dynamical calculations. The error in eigenenergies was found to be below 1 cm{sup -1} for most states calculated.« less

Time-dependent spin-density-functional-theory description of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2017-09-01

Theoretical total cross-section results for all ionization and capture processes in the He+-He collision system are presented in the approximate impact energy range of 10-1000 keV/amu. Calculations were performed within the framework of time-dependent spin-density functional theory. The Krieger-Li-Iafrate approximation was used to determine an accurate exchange-correlation potential in the exchange-only limit. The results of two models, one where electron translation factors in the orbitals used to calculate the potential are ignored and another where partial electron translation factors are included, are compared with available experimental data as well as a selection of previous theoretical calculations.

Solar neutrino masses and mixing from bilinear R-parity broken supersymmetry: Analytical versus numerical results

NASA Astrophysics Data System (ADS)

Díaz, M.; Hirsch, M.; Porod, W.; Romão, J.; Valle, J.

2003-07-01

We give an analytical calculation of solar neutrino masses and mixing at one-loop order within bilinear R-parity breaking supersymmetry, and compare our results to the exact numerical calculation. Our method is based on a systematic perturbative expansion of R-parity violating vertices to leading order. We find in general quite good agreement between the approximate and full numerical calculations, but the approximate expressions are much simpler to implement. Our formalism works especially well for the case of the large mixing angle Mikheyev-Smirnov-Wolfenstein solution, now strongly favored by the recent KamLAND reactor neutrino data.

Radiative Viscous Shock Layer Analysis of Fire, Apollo, and PAET Flight Data

NASA Technical Reports Server (NTRS)

Balakrishnan, A.; Park, Chul; Green, Michael J.

1986-01-01

Equilibrium, radiating viscous shock layer solutions are obtained for a number of trajectory points of the Fire II, Apollo 4, and PAET experimental flight vehicles. Convective heating rates calculated by a benchmark code agree well with two engineering correlations, except at high altitudes corresponding to low densities. Calculated radiation intensities are compared with the flight radiometer data and with inviscid flow results. Differences as great as 70% are observed between measured data and the viscous calculations. Because of boundary-layer absorption, viscous effects reduce the intensity to the wall by as much as 30% compared with inviscid intensities. Preliminary chemical and thermal nonequilibrium flow calculations along a stagnation streamline for a PAET trajectory predict an enhancement to the radiation owing to the chemical relaxation. Stagnation point solutions are also presented for future aeroassisted orbital transfer vehicle geometries with nose radii of 0.3-15 m.

Radiative viscous-shock-layer analysis of Fire, Apollo, and PAET flight data

NASA Technical Reports Server (NTRS)

Balakrishnan, A.; Park, C.; Green, M. J.

1985-01-01

Equilibrium, radiating viscous-shock-layer solutions are obtained for a number of trajectory points of the Fire II, Apollo 4, and PAET experimental flight vehicles. Convective heating rates calculated by a benchmark code agree well, except at high altitudes corresponding to low densities, with two engineering correlations. Calculated radiation intensities are compared with the flight radiometer data and with inviscid flow results. Differences as great as 70 percent are observed between measured data and the viscous calculations. Viscous effects reduce the intensity toward the wall, because of boundary-layer absorption, by as much as 30 percent, compared with inviscid intensities. Preliminary chemical and thermal nonequilibrium flow calculations along a stagnation streamline for a PAET trajectory predict enhancement of radiation owing to chemical relaxation. Stagnation point solutions are also presented for future air-assisted orbital transfer vehicle geometries with nose radii ranging from 0.3 to 15 m.

Nuclear magnetic resonance spectral analysis and molecular properties of berberine

NASA Astrophysics Data System (ADS)

Huang, Ming-Ju; Lee, Ken S.; Hurley, Sharon J.

An extensive theoretical study of berberine has been performed at the ab initio HF/6-31G**, HF/6-311G**, and B3LYP/6-311G** levels with and without solvent effects. The optimized structures are compared with X-ray data. We found that the optimized structures with solvent effects are in slightly better agreement with X-ray data than those without solvent effects. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of berberine were calculated by using the gauge-independent atomic orbital (GIAO) (with and without solvent effects), CSGT, and IGAIM methods. The calculated chemical shifts were compared with the two-dimensional NMR experimental data. Overall, the calculated chemical shifts show very good agreement with the experimental results. The harmonic vibrational frequencies for berberine were calculated at the B3LYP/6-311G** level.

Comparison of a new calculation of energy-energy correlations with {ital e}{sup +}{ital e}{sup {minus}}{r_arrow} hadrons data at the {ital Z}{sup 0} resonance

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

Abe, K.; Abt, I.; Ahn, C.J.

1995-10-01

We have compared a new QCD calculation by Clay and Ellis of energy-energy correlations (EEC`s) and their asymmetry (AEEC`s) in {ital e}{sup +}{ital e}{sup {minus}} annihilation into hadrons with data collected by the SLD experiment at SLAC. From fits of the new calculation, complete at {ital O}({alpha}{sub {ital s}}{sup 2}), we obtained {alpha}{sub {ital s}}({ital M}{sub {ital Z}}{sup 2})=0.1184{plus_minus}0.0031(expt){plus_minus}0.0129(theory) (EEC) and {alpha}{sub {ital s}}({ital M}{sub {ital Z}}{sup 2})=0.1120{plus_minus}0.0034(expt){plus_minus}0.0036(theory) (AEEC). The EEC result is significantly lower than that obtained from comparable fits using the {ital O}({alpha}{sub {ital s}}{sup 2}) calculation of Kunszt and Nason.

An automated exploration of the isomerization and dissociation pathways of (E)-1,2-dichloroethene cations and anions

NASA Astrophysics Data System (ADS)

Kishimoto, Naoki; Nishi, Yuito

2017-04-01

Isomerization and dissociation pathways after the photoionization or electron attachment of (E)-1,2-dichloroethene were calculated with an automated exploration method utilizing a scaled hypersphere search of the anharmonic downward distortion following algorithm at the UB3LYP/6-311G(2d,d,p) level of theory. The potential energies of transition states and dissociation channels were calculated by a composite method ((RO)CBS-QB3) and compared with the breakdown diagrams and electron attachment spectra observed in previous spectroscopic studies. The results of single point calculations with several DFT and post-SCF methods are compared using the root mean square deviations from the (RO)CBS-QB3 energies for six states of anionic dichloroethene.

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.

The Determination of the Percent of Oxygen in Air Using a Gas Pressure Sensor

ERIC Educational Resources Information Center

Gordon, James; Chancey, Katherine

2005-01-01

The experiment of determination of the percent of oxygen in air is performed in a general chemistry laboratory in which students compare the results calculated from the pressure measurements obtained with the calculator-based systems to those obtained in a water-measurement method. This experiment allows students to explore a fundamental reaction…

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

Morris, J.R.; Lu, Z.Y.; Xiang, J.B.

We have examined a variety of structures for the (510) symmetric tilt boundary in Si, using first-principles calculations. These calculations show that the observed structure in Si is the lowest energy structure. This structure is more complicated than what is necessary to preserve four-fold coordination. We compare the results to classical and tight-binding models, in order to test these empirical problems.

Analysis of K-factor for five-ply plywood

Treesearch

F.F. Wangarrd; George E. Woodson; William R. Wilcox

1973-01-01

K-factor has long been used as a modifier of section modulus in the calculation of bending moment for plywood beams. No comparable modification of moment of intertia is included in current recommendations for calculating plywood deflection at span-depth ratios of 30:1 or greater. Results of limited testing lend support to the authors' contention that, where "...

The Hildebrand Solubility Parameters of Ionic Liquids—Part 2

PubMed Central

Marciniak, Andrzej

2011-01-01

The Hildebrand solubility parameters have been calculated for eight ionic liquids. Retention data from the inverse gas chromatography measurements of the activity coefficients at infinite dilution were used for the calculation. From the solubility parameters, the enthalpies of vaporization of ionic liquids were estimated. Results are compared with solubility parameters estimated by different methods. PMID:21747694

Electron energy distribution in a helium plasma created by nuclear radiations

NASA Technical Reports Server (NTRS)

Lo, R. H.; Miley, G. H.

1974-01-01

An integral balance technique for calculation of the electron energy distribution in a radiation-induced plasma is described. Results predict W-values reasonably well and compare favorably with more complicated Monte-Carlo calculations. The distribution found differs from that in a normal electrical discharge and is of interest in radiation-pumped laser research.

Analysis of K-factor for five-ply plywood

Treesearch

F. F. Wangaard; G. E. Woodson; W. R. Wilcox

1973-01-01

K-factor has long been used as a modifier of section modulus in the calculation of bending moment for plywood beams. No comparable modification of moment ot inertia is included in current reoommendations for calculating plywood deflection at span-depth ratios of 30:1 or greater. Results of limited testing lend support to the authors' contention...

GeneCount: genome-wide calculation of absolute tumor DNA copy numbers from array comparative genomic hybridization data

PubMed Central

Lyng, Heidi; Lando, Malin; Brøvig, Runar S; Svendsrud, Debbie H; Johansen, Morten; Galteland, Eivind; Brustugun, Odd T; Meza-Zepeda, Leonardo A; Myklebost, Ola; Kristensen, Gunnar B; Hovig, Eivind; Stokke, Trond

2008-01-01

Absolute tumor DNA copy numbers can currently be achieved only on a single gene basis by using fluorescence in situ hybridization (FISH). We present GeneCount, a method for genome-wide calculation of absolute copy numbers from clinical array comparative genomic hybridization data. The tumor cell fraction is reliably estimated in the model. Data consistent with FISH results are achieved. We demonstrate significant improvements over existing methods for exploring gene dosages and intratumor copy number heterogeneity in cancers. PMID:18500990

Using ‘particle in a box’ models to calculate energy levels in semiconductor quantum well structures

NASA Astrophysics Data System (ADS)

Ebbens, A. T.

2018-07-01

Although infinite potential ‘particle in a box’ models are widely used to introduce quantised energy levels their predictions cannot be quantitatively compared with atomic emission spectra. Here, this problem is overcome by describing how both infinite and finite potential well models can be used to calculate the confined energy levels of semiconductor quantum wells. This is done by using physics and mathematics concepts that are accessible to pre-university students. The results of the models are compared with experimental data and their accuracy discussed.

[Comparative analysis of application of highly intensive laser irradiation and electrocoagulation during laparoscopic cholecystectomy performed for destructive forms of an acute calculous cholecystitis].

PubMed

Nichitayio, M Yu; Bazyak, A M; Klochan, V V; Grusha, P K; Goman, A V

2015-02-01

Comparative analysis of results of the laser diode (the wave length 940 nm) and elec- trocoagulation application while performing laparoscopic cholecystectomy was con- ducted. For an acute calculous cholecystitis 52 patients were operated, in whom instead of electrocoagulation the laser was applied, provide for reduction of thermal impact on tissues, the complications absence, reduction of the patients stationary treatment duration postoperatively from (5.2 ± 1.2) to (4.9 ± 0.6) days.

A comparative study of microwave radiometer observations over snowfields with radiative transfer model calculations. [for water runoff estimation

NASA Technical Reports Server (NTRS)

Chang, A. T. C.; Shiue, J. C.

1979-01-01

Truck mounted microwave instrumentation was used to study the microwave emission characteristics of the Colorado Rocky Mountain snowpack in the vicinity of Fraser, Colorado during the winter of 1978. The spectral signatures of 5.0, 10.7, 18, and 37 GHz radiometers with dual polarization were used to measure the snowpack density and temperature profiles, rain profile, and free water content. These data were compared with calculated results based on microscopic scattering models for dry, surface melting, and very wet snowpacks.

Acoustic-Liner Admittance in a Duct

NASA Technical Reports Server (NTRS)

Watson, W. R.

1986-01-01

Method calculates admittance from easily obtainable values. New method for calculating acoustic-liner admittance in rectangular duct with grazing flow based on finite-element discretization of acoustic field and reposing of unknown admittance value as linear eigenvalue problem on admittance value. Problem solved by Gaussian elimination. Unlike existing methods, present method extendable to mean flows with two-dimensional boundary layers as well. In presence of shear, results of method compared well with results of Runge-Kutta integration technique.

Improved Formula for the Stress Intensity Factor of Semi-Elliptical Surface Cracks in Welded Joints under Bending Stress

PubMed Central

Peng, Yang; Wu, Chao; Zheng, Yifu; Dong, Jun

2017-01-01

Welded joints are prone to fatigue cracking with the existence of welding defects and bending stress. Fracture mechanics is a useful approach in which the fatigue life of the welded joint can be predicted. The key challenge of such predictions using fracture mechanics is how to accurately calculate the stress intensity factor (SIF). An empirical formula for calculating the SIF of welded joints under bending stress was developed by Baik, Yamada and Ishikawa based on the hybrid method. However, when calculating the SIF of a semi-elliptical crack, this study found that the accuracy of the Baik-Yamada formula was poor when comparing the benchmark results, experimental data and numerical results. The reasons for the reduced accuracy of the Baik-Yamada formula were identified and discussed in this paper. Furthermore, a new correction factor was developed and added to the Baik-Yamada formula by using theoretical analysis and numerical regression. Finally, the predictions using the modified Baik-Yamada formula were compared with the benchmark results, experimental data and numerical results. It was found that the accuracy of the modified Baik-Yamada formula was greatly improved. Therefore, it is proposed that this modified formula is used to conveniently and accurately calculate the SIF of semi-elliptical cracks in welded joints under bending stress. PMID:28772527

Comparison of the effective dose rate to aircrew members using hybrid computational phantoms in standing and sitting postures.

PubMed

Alves, M C; Galeano, D C; Santos, W S; Lee, Choonsik; Bolch, Wesley E; Hunt, John G; da Silva, A X; Carvalho, A B

2016-12-01

Aircraft crew members are occupationally exposed to considerable levels of cosmic radiation at flight altitudes. Since aircrew (pilots and passengers) are in the sitting posture for most of the time during flight, and up to now there has been no data on the effective dose rate calculated for aircrew dosimetry in flight altitude using a sitting phantom, we therefore calculated the effective dose rate using a phantom in the sitting and standing postures in order to compare the influence of the posture on the radiation protection of aircrew members. We found that although the better description of the posture in which the aircrews are exposed, the results of the effective dose rate calculated with the phantom in the sitting posture were very similar to the results of the phantom in the standing posture. In fact we observed only a 1% difference. These findings indicate the adequacy of the use of dose conversion coefficients for the phantom in the standing posture in aircrew dosimetry. We also validated our results comparing the effective dose rate obtained using the standing phantom with values reported in the literature. It was observed that the results presented in this study are in good agreement with other authors (the differences are below 30%) who have measured and calculated effective dose rates using different phantoms.

Altimetry data and the elastic stress tensor of subduction zones

NASA Technical Reports Server (NTRS)

Caputo, Michele

1987-01-01

The maximum shear stress (mss) field due to mass anomalies is estimated in the Apennines, the Kermadec-Tonga Trench, and the Rio Grande Rift areas and the results for each area are compared to observed seismicity. A maximum mss of 420 bar was calculated in the Kermadec-Tonga Trench region at a depth of 28 km. Two additional zones with more than 300 bar mss were also observed in the Kermadec-Tonga Trench study. Comparison of the calculated mss field with the observed seismicity in the Kermadec-Tonga showed two zones of well correlated activity. The Rio Grande Rift results showed a maximum mss of 700 bar occurring east of the rift and at a depth of 6 km. Recorded seismicity in the region was primarily constrained to a depth of approximately 5 km, correlating well to the results of the stress calculations. Two areas of high mss are found in the Apennine region: 120 bar at a depth of 55 km, and 149 bar at the surface. Seismic events observed in the Apennine area compare favorably with the mss field calculated, exhibiting two zones of activity. The case of loading by seamounts and icecaps are also simulated. Results for this study show that the mss reaches a maximum of about 1/3 that of the applied surface stress for both cases, and is located at a depth related to the diameter of the surface mass anomaly.

Assessment of the computational uncertainty of temperature rise and SAR in the eyes and brain under far-field exposure from 1 to 10 GHz

NASA Astrophysics Data System (ADS)

Laakso, Ilkka

2009-06-01

This paper presents finite-difference time-domain (FDTD) calculations of specific absorption rate (SAR) values in the head under plane-wave exposure from 1 to 10 GHz using a resolution of 0.5 mm in adult male and female voxel models. Temperature rise due to the power absorption is calculated by the bioheat equation using a multigrid method solver. The computational accuracy is investigated by repeating the calculations with resolutions of 1 mm and 2 mm and comparing the results. Cubically averaged 10 g SAR in the eyes and brain and eye-averaged SAR are calculated and compared to the corresponding temperature rise as well as the recommended limits for exposure. The results suggest that 2 mm resolution should only be used for frequencies smaller than 2.5 GHz, and 1 mm resolution only under 5 GHz. Morphological differences in models seemed to be an important cause of variation: differences in results between the two different models were usually larger than the computational error due to the grid resolution, and larger than the difference between the results for open and closed eyes. Limiting the incident plane-wave power density to smaller than 100 W m-2 was sufficient for ensuring that the temperature rise in the eyes and brain were less than 1 °C in the whole frequency range.

Stopping power and range calculations in human tissues by using the Hartree-Fock-Roothaan wave functions

NASA Astrophysics Data System (ADS)

Usta, Metin; Tufan, Mustafa Çağatay

2017-11-01

The object of this work is to present the consequences for the stopping power and range values of some human tissues at energies ranging from 1 MeV to 1 GeV and 1-500 MeV, respectively. The considered human tissues are lung, intestine, skin, larynx, breast, bladder, prostate and ovary. In this work, the stopping power is calculated by considering the number of velocity-dependent effective charge and effective mean excitation energies of the target material. We used the Hartree-Fock-Roothaan (HFR) atomic wave function to determine the charge density and the continuous slowing down approximation (CSDA) method for the calculation of the proton range. Electronic stopping power values of tissues results have been compared with the ICRU 44, 46 reports, SRIM, Janni and CasP data over the percent error rate. Range values relate to tissues have compared the range results with the SRIM, FLUKA and Geant4 data. For electronic stopping power results, ICRU, SRIM and Janni's data indicated the best fit with our values at 1-50, 50-250 MeV and 250 MeV-1 GeV, respectively. For range results, the best accordance with the calculated values have been found the SRIM data and the error level is less than 10% in proton therapy. However, greater 30% errors were observed in the 250 MeV and over energies.

Monte Carlo dose calculations for high-dose-rate brachytherapy using GPU-accelerated processing.

PubMed

Tian, Z; Zhang, M; Hrycushko, B; Albuquerque, K; Jiang, S B; Jia, X

2016-01-01

Current clinical brachytherapy dose calculations are typically based on the Association of American Physicists in Medicine Task Group report 43 (TG-43) guidelines, which approximate patient geometry as an infinitely large water phantom. This ignores patient and applicator geometries and heterogeneities, causing dosimetric errors. Although Monte Carlo (MC) dose calculation is commonly recognized as the most accurate method, its associated long computational time is a major bottleneck for routine clinical applications. This article presents our recent developments of a fast MC dose calculation package for high-dose-rate (HDR) brachytherapy, gBMC, built on a graphics processing unit (GPU) platform. gBMC-simulated photon transport in voxelized geometry with physics in (192)Ir HDR brachytherapy energy range considered. A phase-space file was used as a source model. GPU-based parallel computation was used to simultaneously transport multiple photons, one on a GPU thread. We validated gBMC by comparing the dose calculation results in water with that computed TG-43. We also studied heterogeneous phantom cases and a patient case and compared gBMC results with Acuros BV results. Radial dose function in water calculated by gBMC showed <0.6% relative difference from that of the TG-43 data. Difference in anisotropy function was <1%. In two heterogeneous slab phantoms and one shielded cylinder applicator case, average dose discrepancy between gBMC and Acuros BV was <0.87%. For a tandem and ovoid patient case, good agreement between gBMC and Acruos BV results was observed in both isodose lines and dose-volume histograms. In terms of the efficiency, it took ∼47.5 seconds for gBMC to reach 0.15% statistical uncertainty within the 5% isodose line for the patient case. The accuracy and efficiency of a new GPU-based MC dose calculation package, gBMC, for HDR brachytherapy make it attractive for clinical applications. Copyright © 2016 American Brachytherapy Society. Published by Elsevier Inc. All rights reserved.

Cancer Incidence Among Arab Americans in California, Detroit, and New Jersey SEER Registries

PubMed Central

Bergmans, Rachel; Ruterbusch, Julie; Meza, Rafael; Hirko, Kelly; Graff, John; Schwartz, Kendra

2014-01-01

Objectives. We calculated cancer incidence for Arab Americans in California; Detroit, Michigan; and New Jersey, and compared rates with non-Hispanic, non-Arab Whites (NHNAWs); Blacks; and Hispanics. Methods. We conducted a study using population-based data. We linked new cancers diagnosed in 2000 from the Surveillance, Epidemiology, and End Results Program (SEER) to an Arab surname database. We used standard SEER definitions and methodology for calculating rates. Population estimates were extracted from the 2000 US Census. We calculated incidence and rate ratios. Results. Arab American men and women had similar incidence rates across the 3 geographic regions, and the rates were comparable to NHNAWs. However, the thyroid cancer rate was elevated among Arab American women compared with NHNAWs, Hispanics, and Blacks. For all sites combined, for prostate and lung cancer, Arab American men had a lower incidence than Blacks and higher incidence than Hispanics in all 3 geographic regions. Arab American male bladder cancer incidence was higher than that in Hispanics and Blacks in these regions. Conclusions. Our results suggested that further research would benefit from the federal recognition of Arab Americans as a specified ethnicity to estimate and address the cancer burden in this growing segment of the population. PMID:24825237

Evaluation of trace metals bioavailability in Japanese river waters using DGT and a chemical equilibrium model.

PubMed

Han, Shuping; Naito, Wataru; Hanai, Yoshimichi; Masunaga, Shigeki

2013-09-15

To develop efficient and effective methods of assessing and managing the risk posed by metals to aquatic life, it is important to determine the effects of water chemistry on the bioavailability of metals in surface water. In this study, we employed the diffusive gradients in thin-films (DGT) to determine the bioavailability of metals (Ni, Cu, Zn, and Pb) in Japanese water systems. The DGT results were compared with a chemical equilibrium model (WHAM 7.0) calculation to examine its robustness and utility to predict dynamic metal speciation. The DGT measurements showed that biologically available fractions of metals in the rivers impacted by mine drainage and metal industries were relatively high compared with those in urban rivers. Comparison between the DGT results and the model calculation indicated good agreement for Zn. The model calculation concentrations for Ni and Cu were higher than the DGT concentrations at most sites. As for Pb, the model calculation depended on whether the precipitated iron(III) hydroxide or precipitated aluminum(III) hydroxide was assumed to have an active surface. Our results suggest that the use of WHAM 7.0 combined with the DGT method can predict bioavailable concentrations of most metals (except for Pb) with reasonable accuracy. Copyright © 2013. Published by Elsevier Ltd.

Structure and vibrational analysis of methyl 3-amino-2-butenoate.

PubMed

Berenji, Ali Reza; Tayyari, Sayyed Faramarz; Rahimizadeh, Mohammad; Eshghi, Hossein; Vakili, Mohammad; Shiri, Ali

2013-02-01

The molecular structure and vibrational spectra of methyl 3-(amino)-2-butenoate (MAB) and its deuterated analogous, D(3)MAB, were investigated using density functional theory (DFT) calculations. The geometrical parameters and harmonic vibrational wavenumbers of MAB and D(3)MAB were obtained at the B3LYP/6-311++G(d,p) level. The calculated vibrational wavenumbers were compared with the corresponding experimental results. The assignment of the IR and Raman spectra of MAB and D(3)MAB was facilitated by calculating the anharmonic wavenumbers at the B3LYP/6-311G(d,p) level as well as recording and calculating the MAB spectra in CCl(4) solution. The assigned normal modes were compared with a similar molecule, 4-amino-3-penten-2-one (APO). The theoretical results were in good agreement with the experimental data. All theoretical and experimental results indicate that substitution of a methyl group with a methoxy group considerably weakens the intramolecular hydrogen bond and reduces the π-electron delocalization in the chelated ring system. The IR spectra also indicate that in the solid state, MAB is not only engaged in an intramolecular hydrogen bond, but also forms an intermolecular hydrogen bond. However, the intermolecular hydrogen bond will be removed in dilute CCl(4) solution. Copyright © 2012 Elsevier B.V. All rights reserved.

Thermo-economic comparative analysis of gas turbine GT10 integrated with air and steam bottoming cycle

NASA Astrophysics Data System (ADS)

Czaja, Daniel; Chmielnak, Tadeusz; Lepszy, Sebastian

2014-12-01

A thermodynamic and economic analysis of a GT10 gas turbine integrated with the air bottoming cycle is presented. The results are compared to commercially available combined cycle power plants based on the same gas turbine. The systems under analysis have a better chance of competing with steam bottoming cycle configurations in a small range of the power output capacity. The aim of the calculations is to determine the final cost of electricity generated by the gas turbine air bottoming cycle based on a 25 MW GT10 gas turbine with the exhaust gas mass flow rate of about 80 kg/s. The article shows the results of thermodynamic optimization of the selection of the technological structure of gas turbine air bottoming cycle and of a comparative economic analysis. Quantities are determined that have a decisive impact on the considered units profitability and competitiveness compared to the popular technology based on the steam bottoming cycle. The ultimate quantity that can be compared in the calculations is the cost of 1 MWh of electricity. It should be noted that the systems analyzed herein are power plants where electricity is the only generated product. The performed calculations do not take account of any other (potential) revenues from the sale of energy origin certificates. Keywords: Gas turbine air bottoming cycle, Air bottoming cycle, Gas turbine, GT10

Reduced Variance using ADVANTG in Monte Carlo Calculations of Dose Coefficients to Stylized Phantoms

NASA Astrophysics Data System (ADS)

Hiller, Mauritius; Bellamy, Michael; Eckerman, Keith; Hertel, Nolan

2017-09-01

The estimation of dose coefficients of external radiation sources to the organs in phantoms becomes increasingly difficult for lower photon source energies. This study focus on the estimation of photon emitters around the phantom. The computer time needed to calculate a result within a certain precision can be lowered by several orders of magnitude using ADVANTG compared to a standard run. Using ADVANTG which employs the DENOVO adjoint calculation package enables the user to create a fully populated set of weight windows and source biasing instructions for an MCNP calculation.

Fast Simulation of the Impact Parameter Calculation of Electrons through Pair Production

NASA Astrophysics Data System (ADS)

Bang, Hyesun; Kweon, MinJung; Huh, Kyoung Bum; Pachmayer, Yvonne

2018-05-01

A fast simulation method is introduced that reduces tremendously the time required for the impact parameter calculation, a key observable in physics analyses of high energy physics experiments and detector optimisation studies. The impact parameter of electrons produced through pair production was calculated considering key related processes using the Bethe-Heitler formula, the Tsai formula and a simple geometric model. The calculations were performed at various conditions and the results were compared with those from full GEANT4 simulations. The computation time using this fast simulation method is 104 times shorter than that of the full GEANT4 simulation.

Methods for the Calculation of Settling Tanks for Batch Experiments; METODOS DE CALCULO DE ESPESADORES POR ENSAYOS DISCONTINUOS

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

Gasos, P.; Perea, C.P.; Jodra, L.G.

1957-01-01

>In order to calculate settling tanks, some tests on batch sedimentation were made, and with the data obtained the dimensions of the settling tank were found. The mechanism of sedimentation is first briefly described, and then the factors involved in the calculation of the dimensions and the sedimentation velocity are discussed. The Cloe and Clevenger method and the Kynch method were investigated experimentally and compared. The application of the calculations are illustrated. It is shown that the two methods gave markedly different results. (J.S.R.)

O+OH-->O(2)+H: A key reaction for interstellar chemistry. New theoretical results and comparison with experiment.

PubMed

Lique, F; Jorfi, M; Honvault, P; Halvick, P; Lin, S Y; Guo, H; Xie, D Q; Dagdigian, P J; Kłos, J; Alexander, M H

2009-12-14

We report extensive, fully quantum, time-independent (TID) calculations of cross sections at low collision energies and rate constants at low temperatures for the O+OH reaction, of key importance in the production of molecular oxygen in cold, dark, interstellar clouds and in the chemistry of the Earth's atmosphere. Our calculations are compared with TID calculations within the J-shifting approximation, with wave-packet calculations, and with quasiclassical trajectory calculations. The fully quantum TID calculations yield rate constants higher than those from the more approximate methods and are qualitatively consistent with a low-temperature extrapolation of earlier experimental values but not with the most recent experiments at the lowest temperatures.

Activity in the fronto-parietal network indicates numerical inductive reasoning beyond calculation: An fMRI study combined with a cognitive model

PubMed Central

Liang, Peipeng; Jia, Xiuqin; Taatgen, Niels A.; Borst, Jelmer P.; Li, Kuncheng

2016-01-01

Numerical inductive reasoning refers to the process of identifying and extrapolating the rule involved in numeric materials. It is associated with calculation, and shares the common activation of the fronto-parietal regions with calculation, which suggests that numerical inductive reasoning may correspond to a general calculation process. However, compared with calculation, rule identification is critical and unique to reasoning. Previous studies have established the central role of the fronto-parietal network for relational integration during rule identification in numerical inductive reasoning. The current question of interest is whether numerical inductive reasoning exclusively corresponds to calculation or operates beyond calculation, and whether it is possible to distinguish between them based on the activity pattern in the fronto-parietal network. To directly address this issue, three types of problems were created: numerical inductive reasoning, calculation, and perceptual judgment. Our results showed that the fronto-parietal network was more active in numerical inductive reasoning which requires more exchanges between intermediate representations and long-term declarative knowledge during rule identification. These results survived even after controlling for the covariates of response time and error rate. A computational cognitive model was developed using the cognitive architecture ACT-R to account for the behavioral results and brain activity in the fronto-parietal network. PMID:27193284

Activity in the fronto-parietal network indicates numerical inductive reasoning beyond calculation: An fMRI study combined with a cognitive model.

PubMed

Liang, Peipeng; Jia, Xiuqin; Taatgen, Niels A; Borst, Jelmer P; Li, Kuncheng

2016-05-19

Numerical inductive reasoning refers to the process of identifying and extrapolating the rule involved in numeric materials. It is associated with calculation, and shares the common activation of the fronto-parietal regions with calculation, which suggests that numerical inductive reasoning may correspond to a general calculation process. However, compared with calculation, rule identification is critical and unique to reasoning. Previous studies have established the central role of the fronto-parietal network for relational integration during rule identification in numerical inductive reasoning. The current question of interest is whether numerical inductive reasoning exclusively corresponds to calculation or operates beyond calculation, and whether it is possible to distinguish between them based on the activity pattern in the fronto-parietal network. To directly address this issue, three types of problems were created: numerical inductive reasoning, calculation, and perceptual judgment. Our results showed that the fronto-parietal network was more active in numerical inductive reasoning which requires more exchanges between intermediate representations and long-term declarative knowledge during rule identification. These results survived even after controlling for the covariates of response time and error rate. A computational cognitive model was developed using the cognitive architecture ACT-R to account for the behavioral results and brain activity in the fronto-parietal network.

Calculation of flow about two-dimensional bodies by means of the velocity-vorticity formulation on a staggered grid

NASA Technical Reports Server (NTRS)

Stremel, Paul M.

1991-01-01

A method for calculating the incompressible viscous flow about two-dimensional bodies, utilizing the velocity-vorticity form of the Navier-Stokes equations using a staggered-grid formulation is presented. The solution is obtained by employing an alternative-direction implicit method for the solution of the block tridiagonal matrix resulting from the finite-difference representation of the governing equations. The boundary vorticity and the conservation of mass are calculated implicitly as a part of the solution. The mass conservation is calculated to machine zero for the duration of the computation. Calculations for the flow about a circular cylinder, a 2-pct thick flat plate at 90-deg incidence, an elliptic cylinder at 45-deg incidence, and a NACA 0012, with and without a deflected flap, at - 90-deg incidence are performed and compared with the results of other numerical investigations.

Numerical Calculation Method for Prediction of Ground-borne Vibration near Subway Tunnel

NASA Astrophysics Data System (ADS)

Tsuno, Kiwamu; Furuta, Masaru; Abe, Kazuhisa

This paper describes the development of prediction method for ground-borne vibration from railway tunnels. Field measurement was carried out both in a subway shield tunnel, in the ground and on the ground surface. The generated vibration in the tunnel was calculated by means of the train/track/tunnel interaction model and was compared with the measurement results. On the other hand, wave propagation in the ground was calculated utilizing the empirical model, which was proposed based on the relationship between frequency and material damping coefficient α in order to predict the attenuation in the ground in consideration of frequency characteristics. Numerical calculation using 2-dimensinal FE analysis was also carried out in this research. The comparison between calculated and measured results shows that the prediction method including the model for train/track/tunnel interaction and that for wave propagation is applicable to the prediction of train-induced vibration propagated from railway tunnel.

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

Steiner, J.L.; Lime, J.F.; Elson, J.S.

One dimensional TRAC transient calculations of the process inherent ultimate safety (PIUS) advanced reactor design were performed for a pump-trip SCRAM. The TRAC calculations showed that the reactor power response and shutdown were in qualitative agreement with the one-dimensional analyses presented in the PIUS Preliminary Safety Information Document (PSID) submitted by Asea Brown Boveri (ABB) to the US Nuclear Regulatory Commission for preapplication safety review. The PSID analyses were performed with the ABB-developed RIGEL code. The TRAC-calculated phenomena and trends were also similar to those calculated with another one-dimensional PIUS model, the Brookhaven National Laboratory developed PIPA code. A TRACmore » pump-trip SCRAM transient has also been calculated with a TRAC model containing a multi-dimensional representation of the PIUS intemal flow structures and core region. The results obtained using the TRAC fully one-dimensional PIUS model are compared to the RIGEL, PIPA, and TRAC multi-dimensional results.« less

Distorted-wave born approximation calculations for turbulence scattering in an upward-refracting atmosphere

NASA Technical Reports Server (NTRS)

Gilbert, Kenneth E.; Di, Xiao; Wang, Lintao

1990-01-01

Weiner and Keast observed that in an upward-refracting atmosphere, the relative sound pressure level versus range follows a characteristic 'step' function. The observed step function has recently been predicted qualitatively and quantitatively by including the effects of small-scale turbulence in a parabolic equation (PE) calculation. (Gilbert et al., J. Acoust. Soc. Am. 87, 2428-2437 (1990)). The PE results to single-scattering calculations based on the distorted-wave Born approximation (DWBA) are compared. The purpose is to obtain a better understanding of the physical mechanisms that produce the step-function. The PE calculations and DWBA calculations are compared to each other and to the data of Weiner and Keast for upwind propagation (strong upward refraction) and crosswind propagation (weak upward refraction) at frequencies of 424 Hz and 848 Hz. The DWBA calculations, which include only single scattering from turbulence, agree with the PE calculations and with the data in all cases except for upwind propagation at 848 Hz. Consequently, it appears that in all cases except one, the observed step function can be understood in terms of single scattering from an upward-refracted 'skywave' into the refractive shadow zone. For upwind propagation at 848 Hz, the DWBA calculation gives levels in the shadow zone that are much below both the PE and the data.

Critical ignition conditions in exothermically reacting systems: first-order reactions

NASA Astrophysics Data System (ADS)

Filimonov, Valeriy Yu.

2017-10-01

In this paper, the comparative analysis of the thermal explosion (TE) critical conditions on the planes temperature-conversion degree and temperature-time was conducted. It was established that the ignition criteria are almost identical only at relatively small values of Todes parameter. Otherwise, the results of critical conditions analysis on the plane temperature-conversion degree may be wrong. The asymptotic method of critical conditions calculation for the first-order reactions was proposed (taking into account the reactant consumption). The degeneration conditions of TE were determined. The calculation of critical conditions for specific first-order reaction was made. The comparison of the analytical results obtained with the results of numerical calculations and experimental data showed that they are in good agreement.

Critical ignition conditions in exothermically reacting systems: first-order reactions.

PubMed

Filimonov, Valeriy Yu

2017-10-01

In this paper, the comparative analysis of the thermal explosion (TE) critical conditions on the planes temperature-conversion degree and temperature-time was conducted. It was established that the ignition criteria are almost identical only at relatively small values of Todes parameter. Otherwise, the results of critical conditions analysis on the plane temperature-conversion degree may be wrong. The asymptotic method of critical conditions calculation for the first-order reactions was proposed (taking into account the reactant consumption). The degeneration conditions of TE were determined. The calculation of critical conditions for specific first-order reaction was made. The comparison of the analytical results obtained with the results of numerical calculations and experimental data showed that they are in good agreement.

Comparison of computer codes for calculating dynamic loads in wind turbines

NASA Technical Reports Server (NTRS)

Spera, D. A.

1977-01-01

Seven computer codes for analyzing performance and loads in large, horizontal axis wind turbines were used to calculate blade bending moment loads for two operational conditions of the 100 kW Mod-0 wind turbine. Results were compared with test data on the basis of cyclic loads, peak loads, and harmonic contents. Four of the seven codes include rotor-tower interaction and three were limited to rotor analysis. With a few exceptions, all calculated loads were within 25 percent of nominal test data.

Reducing numerical diffusion for incompressible flow calculations

NASA Technical Reports Server (NTRS)

Claus, R. W.; Neely, G. M.; Syed, S. A.

1984-01-01

A number of approaches for improving the accuracy of incompressible, steady-state flow calculations are examined. Two improved differencing schemes, Quadratic Upstream Interpolation for Convective Kinematics (QUICK) and Skew-Upwind Differencing (SUD), are applied to the convective terms in the Navier-Stokes equations and compared with results obtained using hybrid differencing. In a number of test calculations, it is illustrated that no single scheme exhibits superior performance for all flow situations. However, both SUD and QUICK are shown to be generally more accurate than hybrid differencing.

Transport Test Problems for Hybrid Methods Development

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

Shaver, Mark W.; Miller, Erin A.; Wittman, Richard S.

2011-12-28

This report presents 9 test problems to guide testing and development of hybrid calculations for the ADVANTG code at ORNL. These test cases can be used for comparing different types of radiation transport calculations, as well as for guiding the development of variance reduction methods. Cases are drawn primarily from existing or previous calculations with a preference for cases which include experimental data, or otherwise have results with a high level of confidence, are non-sensitive, and represent problem sets of interest to NA-22.

Calculation of electronic transport coefficients of Ag and Au plasma.

PubMed

Apfelbaum, E M

2011-12-01

The thermoelectric transport coefficients of silver and gold plasma have been calculated within the relaxation-time approximation. We considered temperatures of 10-100 kK and densities of ρ

Spatial structure and electronic spectrum of TiSi{/n -} clusters ( n = 6-18)

NASA Astrophysics Data System (ADS)

Borshch, N. A.; Pereslavtseva, N. S.; Kurganskii, S. I.

2014-10-01

Results from optimizing the spatial structure and calculated electronic spectra of anion clusters TiSi{/n -} ( n = 6-18) are presented. Calculations are performed within the density functional theory. Spatial structures of clusters detected experimentally are established by comparing the calculated and experimental data. It is shown that prismatic and fullerene-like structures are the ones most energetically favorable for clusters TiSi{/n -}. It is concluded that these structures are basic when building clusters with close numbers of silicon atoms.

Use of a Spreadsheet to Calculate the Net Charge of Peptides and Proteins as a Function of pH: An Alternative to Using "Canned" Programs to Estimate the Isoelectric Point of These Important Biomolecules

ERIC Educational Resources Information Center

Sims, Paul A.

2010-01-01

An approach is presented that utilizes a spreadsheet to allow students to explore different means of calculating and visualizing how the charge on peptides and proteins varies as a function of pH. In particular, the concept of isoelectric point is developed to allow students to compare the results of their spreadsheet calculations with those of…

Interactive boundary-layer calculations of a transonic wing flow

NASA Technical Reports Server (NTRS)

Kaups, Kalle; Cebeci, Tuncer; Mehta, Unmeel

1989-01-01

Results obtained from iterative solutions of inviscid and boundary-layer equations are presented and compared with experimental values. The calculated results were obtained with an Euler code and a transonic potential code in order to furnish solutions for the inviscid flow; they were interacted with solutions of two-dimensional boundary-layer equations having a strip-theory approximation. Euler code results are found to be in better agreement with the experimental data than with the full potential code, especially in the presence of shock waves, (with the sole exception of the near-tip region).

Fatigue Life Analysis of Tapered Hybrid Composite Flexbeams

NASA Technical Reports Server (NTRS)

Murri, Gretchen B.; Schaff, Jeffery R.; Dobyns, Alan L.

2002-01-01

Nonlinear-tapered flexbeam laminates from a full-size composite helicopter rotor hub flexbeam were tested under combined constant axial tension and cyclic bending loads. The two different graphite/glass hybrid configurations tested under cyclic loading failed by delamination in the tapered region. A 2-D finite element model was developed which closely approximated the flexbeam geometry, boundary conditions, and loading. The analysis results from two geometrically nonlinear finite element codes, ANSYS and ABAQUS, are presented and compared. Strain energy release rates (G) obtained from the above codes using the virtual crack closure technique (VCCT) at a resin crack location in the flexbeams are presented for both hybrid material types. These results compare well with each other and suggest that the initial delamination growth from the resin crack toward the thick region of the flexbeam is strongly mode II. The peak calculated G values were used with material characterization data to calculate fatigue life curves and compared with test data. A curve relating maximum surface strain to number of loading cycles at delamination onset compared reasonably well with the test results.

SU-F-T-431: Dosimetric Validation of Acuros XB Algorithm for Photon Dose Calculation in Water

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

Kumar, L; Yadav, G; Kishore, V

2016-06-15

Purpose: To validate the Acuros XB algorithm implemented in Eclipse Treatment planning system version 11 (Varian Medical System, Inc., Palo Alto, CA, USA) for photon dose calculation. Methods: Acuros XB is a Linear Boltzmann transport equation (LBTE) solver that solves LBTE equation explicitly and gives result equivalent to Monte Carlo. 6MV photon beam from Varian Clinac-iX (2300CD) was used for dosimetric validation of Acuros XB. Percentage depth dose (PDD) and profiles (at dmax, 5, 10, 20 and 30 cm) measurements were performed in water for field size ranging from 2×2,4×4, 6×6, 10×10, 20×20, 30×30 and 40×40 cm{sup 2}. Acuros XBmore » results were compared against measurements and anisotropic analytical algorithm (AAA) algorithm. Results: Acuros XB result shows good agreement with measurements, and were comparable to AAA algorithm. Result for PDD and profiles shows less than one percent difference from measurements, and from calculated PDD and profiles by AAA algorithm for all field size. TPS calculated Gamma error histogram values, average gamma errors in PDD curves before dmax and after dmax were 0.28, 0.15 for Acuros XB and 0.24, 0.17 for AAA respectively, average gamma error in profile curves in central region, penumbra region and outside field region were 0.17, 0.21, 0.42 for Acuros XB and 0.10, 0.22, 0.35 for AAA respectively. Conclusion: The dosimetric validation of Acuros XB algorithms in water medium was satisfactory. Acuros XB algorithm has potential to perform photon dose calculation with high accuracy, which is more desirable for modern radiotherapy environment.« less

Monte Carlo simulations for angular and spatial distributions in therapeutic-energy proton beams

NASA Astrophysics Data System (ADS)

Lin, Yi-Chun; Pan, C. Y.; Chiang, K. J.; Yuan, M. C.; Chu, C. H.; Tsai, Y. W.; Teng, P. K.; Lin, C. H.; Chao, T. C.; Lee, C. C.; Tung, C. J.; Chen, A. E.

2017-11-01

The purpose of this study is to compare the angular and spatial distributions of therapeutic-energy proton beams obtained from the FLUKA, GEANT4 and MCNP6 Monte Carlo codes. The Monte Carlo simulations of proton beams passing through two thin targets and a water phantom were investigated to compare the primary and secondary proton fluence distributions and dosimetric differences among these codes. The angular fluence distributions, central axis depth-dose profiles, and lateral distributions of the Bragg peak cross-field were calculated to compare the proton angular and spatial distributions and energy deposition. Benchmark verifications from three different Monte Carlo simulations could be used to evaluate the residual proton fluence for the mean range and to estimate the depth and lateral dose distributions and the characteristic depths and lengths along the central axis as the physical indices corresponding to the evaluation of treatment effectiveness. The results showed a general agreement among codes, except that some deviations were found in the penumbra region. These calculated results are also particularly helpful for understanding primary and secondary proton components for stray radiation calculation and reference proton standard determination, as well as for determining lateral dose distribution performance in proton small-field dosimetry. By demonstrating these calculations, this work could serve as a guide to the recent field of Monte Carlo methods for therapeutic-energy protons.

Direct NOE simulation from long MD trajectories.

PubMed

Chalmers, G; Glushka, J N; Foley, B L; Woods, R J; Prestegard, J H

2016-04-01

A software package, MD2NOE, is presented which calculates Nuclear Overhauser Effect (NOE) build-up curves directly from molecular dynamics (MD) trajectories. It differs from traditional approaches in that it calculates correlation functions directly from the trajectory instead of extracting inverse sixth power distance terms as an intermediate step in calculating NOEs. This is particularly important for molecules that sample conformational states on a timescale similar to molecular reorientation. The package is tested on sucrose and results are shown to differ in small but significant ways from those calculated using an inverse sixth power assumption. Results are also compared to experiment and found to be in reasonable agreement despite an expected underestimation of water viscosity by the water model selected. Copyright © 2016 Elsevier Inc. All rights reserved.

Calculation of AC loss in two-layer superconducting cable with equal currents in the layers

NASA Astrophysics Data System (ADS)

Erdogan, Muzaffer

2016-12-01

A new method for calculating AC loss of two-layer SC power transmission cables using the commercial software Comsol Multiphysics, relying on the approach of the equal partition of current between the layers is proposed. Applying the method to calculate the AC-loss in a cable composed of two coaxial cylindrical SC tubes, the results are in good agreement with the analytical ones of duoblock model. Applying the method to calculate the AC-losses of a cable composed of a cylindrical copper former, surrounded by two coaxial cylindrical layers of superconducting tapes embedded in an insulating medium with tape-on-tape and tape-on-gap configurations are compared. A good agreement between the duoblock model and the numerical results for the tape-on-gap cable is observed.

Resonance and intercombination lines in Mg-like ions of atomic numbers Z = 13 – 92

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

Santana, Juan A.; Trabert, Elmar

2015-02-05

While prominent lines of various Na-like ions have been measured with an accuracy of better than 100 ppm and corroborate equally accurate calculations, there have been remarkably large discrepancies between calculations for Mg-like ions of high atomic number. We present ab initio calculations using the multireference Moller-Plesset approach for Mg-like ions of atomic numbers Z = 13-92 and compare the results with other calculations of this isoelectronic sequence as well as with experimental data. Our results come very close to experiment (typically 100 ppm) over a wide range. Furthermore, data at high values of Z are sparse, which calls formore » further accurate measurements in this range where relativistic and QED effects are large.« less

Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.

PubMed

Sevgen, Emre; Giberti, Federico; Sidky, Hythem; Whitmer, Jonathan K; Galli, Giulia; Gygi, Francois; de Pablo, Juan J

2018-05-14

We present a seamless coupling of a suite of codes designed to perform advanced sampling simulations, with a first-principles molecular dynamics (MD) engine. As an illustrative example, we discuss results for the free energy and potential surfaces of the alanine dipeptide obtained using both local and hybrid density functionals (DFT), and we compare them with those of a widely used classical force field, Amber99sb. In our calculations, the efficiency of first-principles MD using hybrid functionals is augmented by hierarchical sampling, where hybrid free energy calculations are initiated using estimates obtained with local functionals. We find that the free energy surfaces obtained from classical and first-principles calculations differ. Compared to DFT results, the classical force field overestimates the internal energy contribution of high free energy states, and it underestimates the entropic contribution along the entire free energy profile. Using the string method, we illustrate how these differences lead to different transition pathways connecting the metastable minima of the alanine dipeptide. In larger peptides, those differences would lead to qualitatively different results for the equilibrium structure and conformation of these molecules.

Analysis and measurement of electromagnetic scattering by pyramidal and wedge absorbers

NASA Technical Reports Server (NTRS)

Dewitt, B. T.; Burnside, Walter D.

1986-01-01

By modifying the reflection coefficients in the Uniform Geometrical Theory of Diffraction a solution that approximates the scattering from a dielectric wedge is found. This solution agrees closely with the exact solution of Rawlins which is only valid for a few minor cases. This modification is then applied to the corner diffraction coefficient and combined with an equivalent current and geometrical optics solutions to model scattering from pyramid and wedge absorbers. Measured results from 12 inch pyramid absorbers from 2 to 18 GHz are compared to calculations assuming the returns add incoherently and assuming the returns add coherently. The measured results tend to be between the two curves. Measured results from the 8 inch wedge absorber are also compared to calculations with the return being dominated by the wedge diffraction. The procedures for measuring and specifying absorber performance are discussed and calibration equations are derived to calculate a reflection coefficient or a reflectivity using a reference sphere. Shaping changes to the present absorber designs are introduced to improve performance based on both high and low frequency analysis. Some prototypes were built and tested.

SU-E-J-101: Retroactive Calculation of TLD and Film Dose in Anthropomorphic Phantom as Assessment of Updated TPS Performance

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

Alkhatib, H; Oves, S

Purpose: To demonstrate a quick and comprehensive method verifying the accuracy of the updated dose model by recalculating dose distribution in an anthropomorphic phantom with a new version of the TPS and comparing the results to measured values. Methods: CT images and IMRT plan of an RPC anthropomorphic head phantom, previously calculated by Pinnacle 9.0, was re-computed using Pinnacle 9.2 and 9.6. The dosimeters within the phantom include four TLD capsules representing a primary PTV, two TLD capsules representing a secondary PTV, and two TLD capsules representing an organ at risk. Also included were three sheets of Gafchromic film. Performancemore » of the updated TPS version was assessed by recalculating point doses and dose profiles corresponding to TLD and film position respectively and then comparing the results to reported values by the RPC. Results: Comparing calculated doses to reported measured doses from the RPC yielded an average disagreement of 1.48%, 2.04% and 2.10% for versions 9.0, 9.2, 9.6 respectively. Computed doses points all meet the RPC's passing criteria with the exception of the point representing the superior organ at risk in version 9.6. However, qualitative analysis of the recalculated dose profiles showed improved agreement with those of the RPC, especially in the penumbra region. Conclusion: This work has demonstrated the calculation results of Pinnacle 9.2 and 9.6 vs 9.0 version. Additionally, this study illustrates a method for the user to gain confidence upgrade to a newer version of the treatment planning system.« less

Evaluation of Two Computational Techniques of Calculating Multipath Using Global Positioning System Carrier Phase Measurements

NASA Technical Reports Server (NTRS)

Gomez, Susan F.; Hood, Laura; Panneton, Robert J.; Saunders, Penny E.; Adkins, Antha; Hwu, Shian U.; Lu, Ba P.

1996-01-01

Two computational techniques are used to calculate differential phase errors on Global Positioning System (GPS) carrier war phase measurements due to certain multipath-producing objects. The two computational techniques are a rigorous computati electromagnetics technique called Geometric Theory of Diffraction (GTD) and the other is a simple ray tracing method. The GTD technique has been used successfully to predict microwave propagation characteristics by taking into account the dominant multipath components due to reflections and diffractions from scattering structures. The ray tracing technique only solves for reflected signals. The results from the two techniques are compared to GPS differential carrier phase ns taken on the ground using a GPS receiver in the presence of typical International Space Station (ISS) interference structures. The calculations produced using the GTD code compared to the measured results better than the ray tracing technique. The agreement was good, demonstrating that the phase errors due to multipath can be modeled and characterized using the GTD technique and characterized to a lesser fidelity using the DECAT technique. However, some discrepancies were observed. Most of the discrepancies occurred at lower devations and were either due to phase center deviations of the antenna, the background multipath environment, or the receiver itself. Selected measured and predicted differential carrier phase error results are presented and compared. Results indicate that reflections and diffractions caused by the multipath producers, located near the GPS antennas, can produce phase shifts of greater than 10 mm, and as high as 95 mm. It should be noted tl the field test configuration was meant to simulate typical ISS structures, but the two environments are not identical. The GZ and DECAT techniques have been used to calculate phase errors due to multipath o the ISS configuration to quantify the expected attitude determination errors.

TU-D-201-05: Validation of Treatment Planning Dose Calculations: Experience Working with MPPG 5.a

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

Xue, J; Park, J; Kim, L

2016-06-15

Purpose: Newly published medical physics practice guideline (MPPG 5.a.) has set the minimum requirements for commissioning and QA of treatment planning dose calculations. We present our experience in the validation of a commercial treatment planning system based on MPPG 5.a. Methods: In addition to tests traditionally performed to commission a model-based dose calculation algorithm, extensive tests were carried out at short and extended SSDs, various depths, oblique gantry angles and off-axis conditions to verify the robustness and limitations of a dose calculation algorithm. A comparison between measured and calculated dose was performed based on validation tests and evaluation criteria recommendedmore » by MPPG 5.a. An ion chamber was used for the measurement of dose at points of interest, and diodes were used for photon IMRT/VMAT validations. Dose profiles were measured with a three-dimensional scanning system and calculated in the TPS using a virtual water phantom. Results: Calculated and measured absolute dose profiles were compared at each specified SSD and depth for open fields. The disagreement is easily identifiable with the difference curve. Subtle discrepancy has revealed the limitation of the measurement, e.g., a spike at the high dose region and an asymmetrical penumbra observed on the tests with an oblique MLC beam. The excellent results we had (> 98% pass rate on 3%/3mm gamma index) on the end-to-end tests for both IMRT and VMAT are attributed to the quality beam data and the good understanding of the modeling. The limitation of the model and the uncertainty of measurement were considered when comparing the results. Conclusion: The extensive tests recommended by the MPPG encourage us to understand the accuracy and limitations of a dose algorithm as well as the uncertainty of measurement. Our experience has shown how the suggested tests can be performed effectively to validate dose calculation models.« less

WE-E-18A-03: How Accurately Can the Peak Skin Dose in Fluoroscopy Be Determined Using Indirect Dose Metrics?

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

Jones, A; Pasciak, A

Purpose: Skin dosimetry is important for fluoroscopically-guided interventions, as peak skin doses (PSD) that Result in skin reactions can be reached during these procedures. The purpose of this study was to assess the accuracy of different indirect dose estimates and to determine if PSD can be calculated within ±50% for embolization procedures. Methods: PSD were measured directly using radiochromic film for 41 consecutive embolization procedures. Indirect dose metrics from procedures were collected, including reference air kerma (RAK). Four different estimates of PSD were calculated and compared along with RAK to the measured PSD. The indirect estimates included a standard method,more » use of detailed information from the RDSR, and two simplified calculation methods. Indirect dosimetry was compared with direct measurements, including an analysis of uncertainty associated with film dosimetry. Factors affecting the accuracy of the indirect estimates were examined. Results: PSD calculated with the standard calculation method were within ±50% for all 41 procedures. This was also true for a simplified method using a single source-to-patient distance (SPD) for all calculations. RAK was within ±50% for all but one procedure. Cases for which RAK or calculated PSD exhibited large differences from the measured PSD were analyzed, and two causative factors were identified: ‘extreme’ SPD and large contributions to RAK from rotational angiography or runs acquired at large gantry angles. When calculated uncertainty limits [−12.8%, 10%] were applied to directly measured PSD, most indirect PSD estimates remained within ±50% of the measured PSD. Conclusions: Using indirect dose metrics, PSD can be determined within ±50% for embolization procedures, and usually to within ±35%. RAK can be used without modification to set notification limits and substantial radiation dose levels. These results can be extended to similar procedures, including vascular and interventional oncology. Film dosimetry is likely an unnecessary effort for these types of procedures.« less

Residual stress in glass: indentation crack and fractography approaches

PubMed Central

Anunmana, Chuchai; Anusavice, Kenneth J.; Mecholsky, John J.

2009-01-01

Objective To test the hypothesis that the indentation crack technique can determine surface residual stresses that are not statistically significantly different from those determined from the analytical procedure using surface cracks, the four-point flexure test, and fracture surface analysis. Methods Soda-lime-silica glass bar specimens (4 mm × 2.3 mm × 28 mm) were prepared and annealed at 650 °C for 30 min before testing. The fracture toughness values of the glass bars were determined from 12 specimens based on induced surface cracks, four-point flexure, and fractographic analysis. To determine the residual stress from the indentation technique, 18 specimens were indented under 19.6 N load using a Vickers microhardness indenter. Crack lengths were measured within 1 min and 24 h after indentation, and the measured crack lengths were compared with the mean crack lengths of annealed specimens. Residual stress was calculated from an equation developed for the indentation technique. All specimens were fractured in a four-point flexure fixture and the residual stress was calculated from the strength and measured crack sizes on the fracture surfaces. Results The results show that there was no significant difference between the residual stresses calculated from the two techniques. However, the differences in mean residual stresses calculated within 1 min compared with those calculated after 24 h were statistically significant (p=0.003). Significance This study compared the indentation technique with the fractographic analysis method for determining the residual stress in the surface of soda-lime silica glass. The indentation method may be useful for estimating residual stress in glass. PMID:19671475

Isospin flip as a relativistic effect: NN interactions

NASA Technical Reports Server (NTRS)

Buck, W. W.

1993-01-01

Results are presented of an analytic relativistic calculation of a OBE nucleon-nucleon (NN) interaction employing the Gross equation. The calculation consists of a non-relativistic reduction that keeps the negative energy states. The result is compared to purely non-relativistic OBEP results and the relativistic effects are separated out. One finds that the resulting relativistic effects are expressable as a power series in (tau(sub 1))(tau(sub 2)) that agrees, qualitatively, with NN scattering. Upon G-parity transforming this NN potential, one obtains, qualitatively, a short range NN spectroscopy in which the S-states are the lowest states.

Positron lifetime calculation for the elements of the periodic table.

PubMed

Campillo Robles, J M; Ogando, E; Plazaola, F

2007-04-30

Theoretical positron lifetime values have been calculated systematically for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid, as well as different parametrizations for the positron enhancement factor and correlation energy. The results obtained have been studied and compared with experimental data, confirming the theoretical trends. As is known, positron lifetimes in bulk show a periodic behaviour with atomic number. These calculations also confirm that monovacancy lifetimes follow the same behaviour. The effects of enhancement factors used in calculations have been commented upon. Finally, we have analysed the effects that f and d electrons have on positron lifetimes.

A collision history-based approach to Sensitivity/Perturbation calculations in the continuous energy Monte Carlo code SERPENT

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

Giuseppe Palmiotti

In this work, the implementation of a collision history-based approach to sensitivity/perturbation calculations in the Monte Carlo code SERPENT is discussed. The proposed methods allow the calculation of the eects of nuclear data perturbation on several response functions: the eective multiplication factor, reaction rate ratios and bilinear ratios (e.g., eective kinetics parameters). SERPENT results are compared to ERANOS and TSUNAMI Generalized Perturbation Theory calculations for two fast metallic systems and for a PWR pin-cell benchmark. New methods for the calculation of sensitivities to angular scattering distributions are also presented, which adopts fully continuous (in energy and angle) Monte Carlo estimators.

Comparing Ultraviolet Spectra against Calculations: Year 2 Results

NASA Technical Reports Server (NTRS)

Peterson, Ruth C.

2004-01-01

The five-year goal of this effort is to calculate high fidelity mid-W spectra for individual stars and stellar systems for a wide range of ages, abundances, and abundance ratios. In this second year, the comparison of our calculations against observed high-resolution mid- W spectra was extended to stars as metal-rich as the Sun, and to hotter and cooler stars, further improving the list of atomic line parameters used in the calculations. We also published the application of our calculations based on the earlier list of line parameters to the observed mid-UV and optical spectra of a mildly metal-poor globular cluster in the nearby Andromeda galaxy, Messier 3 1.

The calculation of thermophysical properties of nickel plasma

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

Apfelbaum, E. M.

2015-09-15

The thermophysical properties of Nickel plasma have been calculated for the temperatures 10–60 kK and densities less than 1 g/cm{sup 3}. These properties are the pressure, internal energy, heat capacity, and the electronic transport coefficients (electrical conductivity, thermal conductivity, and thermal power). The thermodynamic values have been calculated by means of the chemical model, which also allows one to obtain the ionic composition of considered plasma. The composition has been used to calculate the electronic transport coefficients within the relaxation time approximation. The results of the present investigation have been compared with the calculations of other researchers and available data ofmore » measurements.« less

WE-AB-BRA-06: 4DCT-Ventilation: A Novel Imaging Modality for Thoracic Surgical Evaluation

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

Vinogradskiy, Y; Jackson, M; Schubert, L

Purpose: The current standard-of-care imaging used to evaluate lung cancer patients for surgical resection is nuclear-medicine ventilation. Surgeons use nuclear-medicine images along with pulmonary function tests (PFT) to calculate percent predicted postoperative (%PPO) PFT values by estimating the amount of functioning lung that would be lost with surgery. 4DCT-ventilation is an emerging imaging modality developed in radiation oncology that uses 4DCT data to calculate lung ventilation maps. We perform the first retrospective study to assess the use of 4DCT-ventilation for pre-operative surgical evaluation. The purpose of this work was to compare %PPO-PFT values calculated with 4DCT-ventilation and nuclear-medicine imaging. Methods:more » 16 lung cancer patients retrospectively reviewed had undergone 4DCTs, nuclear-medicine imaging, and had Forced Expiratory Volume in 1 second (FEV1) acquired as part of a standard PFT. For each patient, 4DCT data sets, spatial registration, and a density-change based model were used to compute 4DCT-ventilation maps. Both 4DCT and nuclear-medicine images were used to calculate %PPO-FEV1 using %PPO-FEV1=pre-operative FEV1*(1-fraction of total ventilation of resected lung). Fraction of ventilation resected was calculated assuming lobectomy and pneumonectomy. The %PPO-FEV1 values were compared between the 4DCT-ventilation-based calculations and the nuclear-medicine-based calculations using correlation coefficients and average differences. Results: The correlation between %PPO-FEV1 values calculated with 4DCT-ventilation and nuclear-medicine were 0.81 (p<0.01) and 0.99 (p<0.01) for pneumonectomy and lobectomy respectively. The average difference between the 4DCT-ventilation based and the nuclear-medicine-based %PPO-FEV1 values were small, 4.1±8.5% and 2.9±3.0% for pneumonectomy and lobectomy respectively. Conclusion: The high correlation results provide a strong rationale for a clinical trial translating 4DCT-ventilation to the surgical domain. Compared to nuclear-medicine, 4DCT-ventilation is cheaper, does not require a radioactive contrast agent, provides a faster imaging procedure, and has improved spatial resolution. 4DCT-ventilation can reduce the cost and imaging time for patients while providing improved spatial accuracy and quantitative results for surgeons. YV discloses grant from State of Colorado.« less

Ab initio calculation of hyperfine splitting constants of molecules

NASA Astrophysics Data System (ADS)

Ohta, K.; Nakatsuji, H.; Hirao, K.; Yonezawa, T.

1980-08-01

Hyperfine splitting (hfs) constants of molecules, methyl, ethyl, vinyl, allyl, cyclopropyl, formyl, O3-, NH2, NO2, and NF2 radicals have been calculated by the pseudo-orbital (PO) theory, the unrestricted HF (UHF), projected UHF (PUHF) and single excitation (SE) CI theories. The pseudo-orbital (PO) theory is based on the symmetry-adapted-cluster (SAC) expansion proposed previously. Several contractions of the Gaussian basis sets of double-zeta accuracy have been examined. The UHF results were consistently too large to compare with experiments and the PUHF results were too small. For molecules studied here, the PO theory and SECI theory gave relatively close results. They were in fair agreement with experiments. The first-order spin-polarization self-consistency effect, which was shown to be important for atoms, is relatively small for the molecules. The present result also shows an importance of eliminating orbital-transformation dependence from conventional first-order perturbation calculations. The present calculations have explained well several important variations in the experimental hfs constants.

Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes

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

Bhaskaran-Nair, Kiran; Kowalski, Karol; Jarrell, Mark

2015-11-05

Polyacenes have attracted considerable attention due to their use in organic based optoelectronic materials. Polyacenes are polycyclic aromatic hydrocarbons composed of fused benzene rings. Key to understanding and design of new functional materials is an understanding of their excited state properties starting with their electron affinity (EA) and ionization potential (IP). We have developed a highly accurate and com- putationally e*fficient EA/IP equation of motion coupled cluster singles and doubles (EA/IP-EOMCCSD) method that is capable of treating large systems and large basis set. In this study we employ the EA/IP-EOMCCSD method to calculate the electron affinity and ionization potential ofmore » naphthalene, anthracene, tetracene, pentacene, hex- acene and heptacene. We have compared our results with other previous theoretical studies and experimental data. Our EA/IP results are in very good agreement with experiment and when compared with the other theoretical investigations our results represent the most accurate calculations as compared to experiment.« less

Quarkonium production in pp and p-A collisions with ALICE at the LHC

NASA Astrophysics Data System (ADS)

Morreale, Astrid

2018-02-01

Quarkonia are mesons formed of either a charm and anti-charm quark pair (J/ψ, ψ(2S)) or a beauty and anti-beauty quark pair (ϒ(1S), (2S) and (3S)). We report on forward rapidity (2:5 < y < 4) J/ψ and ψ(2S) production measured in pp collisions at √s = 13 TeV, using data collected at the LHC in 2015. The results will be compared with similar measurements performed at √s = 2.76, 5.02, 7 and 8 TeV. They will be further compared to NRQCD and FONLL calculations, which describe prompt and non-prompt charmonium production respectively. Results of the J/ψ nuclear modification factor as a function of collision centrality in p-Pb collisions at = 8.16 TeV, at forward and backward rapidities, will also be presented. These measurements will be compared with Run-1 (2009 - 2013) results as well as theoretical calculations and will be interpreted in terms of cold nuclear matter effects.

Fatigue Life Methodology for Tapered Hybrid Composite Flexbeams

NASA Technical Reports Server (NTRS)

urri, Gretchen B.; Schaff, Jeffery R.

2006-01-01

Nonlinear-tapered flexbeam specimens from a full-size composite helicopter rotor hub flexbeam were tested under combined constant axial tension and cyclic bending loads. Two different graphite/glass hybrid configurations tested under cyclic loading failed by delamination in the tapered region. A 2-D finite element model was developed which closely approximated the flexbeam geometry, boundary conditions, and loading. The analysis results from two geometrically nonlinear finite element codes, ANSYS and ABAQUS, are presented and compared. Strain energy release rates (G) associated with simulated delamination growth in the flexbeams are presented from both codes. These results compare well with each other and suggest that the initial delamination growth from the tip of the ply-drop toward the thick region of the flexbeam is strongly mode II. The peak calculated G values were used with material characterization data to calculate fatigue life curves for comparison with test data. A curve relating maximum surface strain to number of loading cycles at delamination onset compared well with the test results.

Investigation of the spatially anisotropic component of the laterally averaged molecular Hydrogen/Ag(111) physisorption potential

NASA Astrophysics Data System (ADS)

Whaley, K. B.; Yu, C. F.; Hogg, C. S.; Light, J. C.; Sibener, S. J.

1985-08-01

A detailed investigation of the spatially anisotropic component of the laterally averaged molecular hydrogen/Ag(111) physisorption potential is presented. Experimentally derived rotationally inelastic transition probabilities for H2, D2, and HD, taken as a function of collision energy, are compared with those resulting from close-coupled quantum scattering calculations. These calculations utilize exponential-3 and variable exponent parameterizations of the laterally averaged isotropic potential which reproduce the experimental bound state resonance spectra for p-H2 and o-D2 on Ag(111). Complementary information is obtained by analyzing the magnetic sub-level splittings for physisorbed J = 1 n-H2, using diffractive selective adsorption resonance energies calculated with first order perturbation theory. Theoretical predictions for HD/Ag(111) rotationally mediated selective adsorption resonances are also compared with previously reported experimental results, which show well resolved J-dependent energy shifts resulting in part from the orientational anisotropy of the potential. The results obtained in this study indicate that both the attractive and repulsive parts of the anisotropic potential exhibit only a weak orientation dependence, in agreement with recent theoretical predictions for this system.

Investigation of the spatially anisotropic component of the laterally averaged molecular hydrogen/Ag(111) physisorption potential

NASA Astrophysics Data System (ADS)

Whaley, K. Birgitta; Yu, Chien-fan; Hogg, C. S.; Light, John C.; Sibener, S. J.

1985-10-01

A detailed investigation of the spatially anisotropic component of the laterally averaged molecular hydrogen/Ag(111) physisorption potential is presented. Experimentally derived rotationally inelastic transition probabilities for H2, D2, and HD, taken as a function of collision energy, are compared with those resulting from close-coupled quantum scattering calculations. These calculations utilize exponential-3 and variable exponent parametrizations of the laterally averaged isotropic potential which reproduce the experimental bound state resonance spectra for p-H2 and o-D2 on Ag(111). Complementary information is obtained by analyzing the magnetic sublevel splittings for physisorbed J=1 n-H2, using diffractive selective adsorption resonance energies calculated with first order perturbation theory. Theoretical predictions for HD/Ag(111) rotationally mediated selective adsorption resonances are also compared with previously reported experimental results, which show well resolved J-dependent energy shifts resulting in part from the orientational anisotropy of the potential. The results obtained in this study indicate that both the attractive and repulsive parts of the anisotropic potential exhibit only a weak orientation dependence, in agreement with recent theoretical predictions for this system.

Calculation and Error Analysis of a Digital Elevation Model of Hofsjokull, Iceland from SAR Interferometry

NASA Technical Reports Server (NTRS)

Barton, Jonathan S.; Hall, Dorothy K.; Sigurosson, Oddur; Williams, Richard S., Jr.; Smith, Laurence C.; Garvin, James B.

1999-01-01

Two ascending European Space Agency (ESA) Earth Resources Satellites (ERS)-1/-2 tandem-mode, synthetic aperture radar (SAR) pairs are used to calculate the surface elevation of Hofsjokull, an ice cap in central Iceland. The motion component of the interferometric phase is calculated using the 30 arc-second resolution USGS GTOPO30 global digital elevation product and one of the ERS tandem pairs. The topography is then derived by subtracting the motion component from the other tandem pair. In order to assess the accuracy of the resultant digital elevation model (DEM), a geodetic airborne laser-altimetry swath is compared with the elevations derived from the interferometry. The DEM is also compared with elevations derived from a digitized topographic map of the ice cap from the University of Iceland Science Institute. Results show that low temporal correlation is a significant problem for the application of interferometry to small, low-elevation ice caps, even over a one-day repeat interval, and especially at the higher elevations. Results also show that an uncompensated error in the phase, ramping from northwest to southeast, present after tying the DEM to ground-control points, has resulted in a systematic error across the DEM.

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

Moore, II, Barry; Schrader, Robert L.; Kowalski, Karol

The longest-wavelength π-to-π* electronic excitations of rhodamine-like dyes (RDs) with different group16 heteroatoms (O, S, Se, Te) have been investigated. Time-dependent Kohn–Sham theory (TDKST) calculations were compared with coupled-cluster (CC) and equations-of-motion (EOM) CC results for π-to-π* singlet and triplet excitations. The RDs exhibit characteristics in the TDKST calculations that are very similar to previously investigated cyanine dyes, in the sense that the singlet energies obtained with nonhybrid functionals are too high compared with the CC results at the SD(T) level. The errors became increasingly larger for functionals with increasing amounts of exact exchange. TDKST with all tested functionals ledmore » to severe underestimations of the corresponding triplet excitations and overestimations of the singlet--triplet gaps. Long-range-corrected range-separated exchange and "optimal tuning" of the range separation parameter did not significantly improve the TDKST results. A detailed analysis suggests that the problem is differential electron correlation between the ground and excited states, which is not treated sufficiently by the relatively small integrals over the exchange-correlation response kernel that enters the excitation energy expression. As a result, numerical criteria are suggested that may help identify "cyanine-like" problems in TDKST calculations of excitation spectra.« less

Calculation and error analysis of a digital elevation model of Hofsjokull, Iceland, from SAR interferometry

USGS Publications Warehouse

Barton, Jonathan S.; Hall, Dorothy K.; Sigurðsson, Oddur; Williams, Richard S.; Smith, Laurence C.; Garvin, James B.; Taylor, Susan; Hardy, Janet

1999-01-01

Two ascending European Space Agency (ESA) Earth Resources Satellites (ERS)-1/-2 tandem-mode, synthetic aperture radar (SAR) pairs are used to calculate the surface elevation of Hofsjokull, an ice cap in central Iceland. The motion component of the interferometric phase is calculated using the 30 arc-second resolution USGS GTOPO30 global digital elevation product and one of the ERS tandem pairs. The topography is then derived by subtracting the motion component from the other tandem pair. In order to assess the accuracy of the resultant digital elevation model (DEM), a geodetic airborne laser-altimetry swath is compared with the elevations derived from the interferometry. The DEM is also compared with elevations derived from a digitized topographic map of the ice cap from the University of Iceland Science Institute. Results show that low temporal correlation is a significant problem for the application of interferometry to small, low-elevation ice caps, even over a one-day repeat interval, and especially at the higher elevations. Results also show that an uncompensated error in the phase, ramping from northwest to southeast, present after tying the DEM to ground-control points, has resulted in a systematic error across the DEM.

Study of the total reaction cross section via QMD

NASA Astrophysics Data System (ADS)

Yang, Lin-Meng; Guo, Wen-Jun; Zhang, Fan; Ni, Sheng

2013-10-01

This paper presents a new empirical formula to calculate the average nucleon-nucleon (N-N) collision number for the total reaction cross sections (σR). Based on the initial average N-N collision number calculated by quantum molecular dynamics (QMD), quantum correction and Coulomb correction are taken into account within it. The average N-N collision number is calculated by this empirical formula. The total reaction cross sections are obtained within the framework of the Glauber theory. σR of 23Al+12C, 24Al+12C, 25 Al+12C, 26Al+12C and 27Al+12C are calculated in the range of low energy. We also calculate the σR of 27Al+12C with different incident energies. The calculated σR are compared with the experimental data and the results of Glauber theory including the σR of both spherical nuclear and deformed nuclear. It is seen that the calculated σR are larger than σR of spherical nuclear and smaller than σR of deformed nuclear, whereas the results agree well with the experimental data in low-energy range.

Theory of Multiple Coulomb Scattering from Extended Nuclei

DOE R&D Accomplishments Database

Cooper, L. N.; Rainwater, J.

1954-08-01

Two independent methods are described for calculating the multiple scattering distribution for projected angle scattering resulting when very high energy charged particles traverse a thick scatterer. The results are compared with the theories of Moliere and Olbert.

How is the weather? Forecasting inpatient glycemic control

PubMed Central

Saulnier, George E; Castro, Janna C; Cook, Curtiss B; Thompson, Bithika M

2017-01-01

Aim: Apply methods of damped trend analysis to forecast inpatient glycemic control. Method: Observed and calculated point-of-care blood glucose data trends were determined over 62 weeks. Mean absolute percent error was used to calculate differences between observed and forecasted values. Comparisons were drawn between model results and linear regression forecasting. Results: The forecasted mean glucose trends observed during the first 24 and 48 weeks of projections compared favorably to the results provided by linear regression forecasting. However, in some scenarios, the damped trend method changed inferences compared with linear regression. In all scenarios, mean absolute percent error values remained below the 10% accepted by demand industries. Conclusion: Results indicate that forecasting methods historically applied within demand industries can project future inpatient glycemic control. Additional study is needed to determine if forecasting is useful in the analyses of other glucometric parameters and, if so, how to apply the techniques to quality improvement. PMID:29134125

Effect and safety of early weight-bearing on the outcome after open-wedge high tibial osteotomy: a systematic review and meta-analysis.

PubMed

Lee, O-Sung; Ahn, Soyeon; Lee, Yong Seuk

2017-07-01

The purpose of this systematic review and meta-analysis was to evaluate the effectiveness and safety of early weight-bearing by comparing clinical and radiological outcomes between early and traditional delayed weight-bearing after OWHTO. A rigorous and systematic approach was used. The methodological quality was also assessed. Results that are possible to be compared in two or more than two articles were presented as forest plots. A 95% confidence interval was calculated for each effect size, and we calculated the I 2 statistic, which presents the percentage of total variation attributable to the heterogeneity among studies. The random-effects model was used to calculate the effect size. Six articles were included in the final analysis. All case groups were composed of early full weight-bearing within 2 weeks. All control groups were composed of late full weight-bearing between 6 weeks and 2 months. Pooled analysis was possible for the improvement in Lysholm score, but there was no statistically significant difference shown between groups. Other clinical results were also similar between groups. Four studies reported mechanical femorotibial angle (mFTA) and this result showed no statistically significant difference between groups in the pooled analysis. Furthermore, early weight-bearing showed more favorable results in some radiologic results (osseointegration and patellar height) and complications (thrombophlebitis and recurrence). Our analysis supports that early full weight-bearing after OWHTO using a locking plate leads to improvement in outcomes and was comparable to the delayed weight-bearing in terms of clinical and radiological outcomes. On the contrary, early weight-bearing was more favorable with respect to some radiologic parameters and complications compared with delayed weight-bearing.

Synthesis, spectroscopic characterization, DFT studies and antifungal activity of (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione

NASA Astrophysics Data System (ADS)

Joshi, Rachana; Pandey, Nidhi; Yadav, Swatantra Kumar; Tilak, Ragini; Mishra, Hirdyesh; Pokharia, Sandeep

2018-07-01

The hydrazino Schiff base (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione was synthesized and structurally characterized by elemental analysis, FT-IR, Raman, 1H and 13C-NMR and UV-Vis studies. A density functional theory (DFT) based electronic structure calculations were accomplished at B3LYP/6-311++G(d,p) level of theory. A comparative analysis of calculated vibrational frequencies with experimental vibrational frequencies was carried out and significant bands were assigned. The results indicate a good correlation (R2 = 0.9974) between experimental and theoretical IR frequencies. The experimental 1H and 13C-NMR resonance signals were also compared to the calculated values. The theoretical UV-Vis spectral studies were carried out using time dependent-DFT method in gas phase and IEFPCM model in solvent field calculation. The geometrical parameters were calculated in the gas phase. Atomic charges at selected atoms were calculated by Mulliken population analysis (MPA), Hirshfeld population analysis (HPA) and Natural population analysis (NPA) schemes. The molecular electrostatic potential (MEP) map was calculated to assign reactive site on the surface of the molecule. The conceptual-DFT based global and local reactivity descriptors were calculated to obtain an insight into the reactivity behaviour. The frontier molecular orbital analysis was carried out to study the charge transfer within the molecule. The detailed natural bond orbital (NBO) analysis was performed to obtain an insight into the intramolecular conjugative electronic interactions. The titled compound was screened for in vitro antifungal activity against four fungal strains and the results obtained are explained through in silico molecular docking studies.

SU-F-T-151: Measurement Evaluation of Skin Dose in Scanning Proton Beam Therapy for Breast Cancer

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

Yu, J; Nichols, E; Strauss, D

Purpose: To measure the skin dose and compare it with the calculated dose from a treatment planning system (TPS) for breast cancer treatment using scanning proton beam therapy (SPBT). Methods: A single en-face-beam SPBT plan was generated by a commercial TPS for two breast cancer patients. The treatment volumes were the entire breasts (218 cc and 1500 cc) prescribed to 50.4 Gy (RBE) in 28 fractions. A range shifter of 5 cm water equivalent thickness was used. The organ at risk (skin) was defined to be 5 mm thick from the surface. The skin doses were measured in water withmore » an ADCL calibrated parallel plate (PP) chamber. The measured data were compared with the values calculated in the TPS. Skin dose calculations can be subject to uncertainties created by the definition of the external contour and the limitations of the correction based algorithms, such as proton convolution superposition. Hence, the external contours were expanded by 0, 3 mm and 1 cm to include additional pixels for dose calculation. In addition, to examine the effects of the cloth gown on the skin dose, the skin dose measurements were conducted with and without gown. Results: On average the measured skin dose was 4% higher than the calculated values. At deeper depths, the measured and calculated doses were in better agreement (< 2%). Large discrepancy occur for the dose calculated without external expansion due to volume averaging. The addition of the gown only increased the measured skin dose by 0.4%. Conclusion: The implemented TPS underestimated the skin dose for breast treatments. Superficial dose calculation without external expansion would result in large errors for SPBT for breast cancer.« less

Fast 3D dosimetric verifications based on an electronic portal imaging device using a GPU calculation engine.

PubMed

Zhu, Jinhan; Chen, Lixin; Chen, Along; Luo, Guangwen; Deng, Xiaowu; Liu, Xiaowei

2015-04-11

To use a graphic processing unit (GPU) calculation engine to implement a fast 3D pre-treatment dosimetric verification procedure based on an electronic portal imaging device (EPID). The GPU algorithm includes the deconvolution and convolution method for the fluence-map calculations, the collapsed-cone convolution/superposition (CCCS) algorithm for the 3D dose calculations and the 3D gamma evaluation calculations. The results of the GPU-based CCCS algorithm were compared to those of Monte Carlo simulations. The planned and EPID-based reconstructed dose distributions in overridden-to-water phantoms and the original patients were compared for 6 MV and 10 MV photon beams in intensity-modulated radiation therapy (IMRT) treatment plans based on dose differences and gamma analysis. The total single-field dose computation time was less than 8 s, and the gamma evaluation for a 0.1-cm grid resolution was completed in approximately 1 s. The results of the GPU-based CCCS algorithm exhibited good agreement with those of the Monte Carlo simulations. The gamma analysis indicated good agreement between the planned and reconstructed dose distributions for the treatment plans. For the target volume, the differences in the mean dose were less than 1.8%, and the differences in the maximum dose were less than 2.5%. For the critical organs, minor differences were observed between the reconstructed and planned doses. The GPU calculation engine was used to boost the speed of 3D dose and gamma evaluation calculations, thus offering the possibility of true real-time 3D dosimetric verification.

Comparative PV LCOE calculator | Photovoltaic Research | NREL

Science.gov Websites

Use the Comparative Photovoltaic Levelized Cost of Energy Calculator (Comparative PV LCOE Calculator) to calculate levelized cost of energy (LCOE) for photovoltaic (PV) systems based on cost effect on LCOE to determine whether a proposed technology is cost-effective, perform trade-off analysis

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

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

Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

Determination of astronomical refraction near the horizon in different seasons of the year

NASA Technical Reports Server (NTRS)

Vasilenko, N. A.

1974-01-01

The results are presented of astronomical refraction measurements for zenith distances of 80-90 degrees performed in different seasons with a two inch universal instrument. The differences between observed and calculated refraction were found to exhibit seasonal variations, and the results were compared with data of atmospheric aerologic soundings. The great departures in observed refraction from that calculated with the Pulkovo tables were ascribed to temperature gradient changes within the ground kilometer layer of atmosphere.

Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

PubMed

Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

2017-06-08

Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

DOE PAGES

Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

2017-05-17

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

Relativistic extended Thomas-Fermi calculations with exchange term contributions

NASA Astrophysics Data System (ADS)

Haddad, S.; Weigel, M. K.

1994-10-01

In this investigation we present self-consistent relativistic extended Thomas-Fermi (ETF) and extended Thomas-Fermi-Fock (ETFF) approaches, derived from the semiclassical treatment of the relativistic nuclear Hartree-Fock problem. The approximations are used to describe the ground-state properties of finite nuclei. The resulting equations are solved numerically for several one-boson-exchange (OBE) lagrangians. The results are discussed and compared with the outcome of full quantal Hartree and Hartree-Fock calculations, other semiclassical treatments and experimental data.

Experimental determination of the effective strong coupling constant

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

Alexandre Deur; Volker Burkert; Jian-Ping Chen

2007-07-01

We extract an effective strong coupling constant from low Q{sup 2} data on the Bjorken sum. Using sum rules, we establish its Q{sup 2}-behavior over the complete Q{sup 2}-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.

Semiclassical perturbation Stark widths of singly charged argon spectral lines

NASA Astrophysics Data System (ADS)

Hamdi, Rafik; Ben Nessib, Nabil; Sahal-Bréchot, Sylvie; Dimitrijević, Milan S.

2018-03-01

Using a semiclassical perturbation approach with the impact approximation, Stark widths for singly charged argon (Ar II) spectral lines have been calculated. Energy levels and oscillator strengths needed for this calculation have been determined using the Hartree-Fock method with relativistic corrections. Our Stark widths are compared with experimental results for 178 spectral lines. Our results may be of interest not only for laboratory plasma, lasers and technological plasmas but also for white dwarfs and A- and B-type stars.

Nucleon matrix elements with Nf=2+1+1 maximally twisted fermions

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

Simon Dinter, Constantia Alexandrou, Martha Constantinou, Vincent Drach, Karl Jansen, Dru Renner

2010-06-01

We present the first lattice calculation of nucleon matrix elements using four dynamical flavors. We use the Nf=2+1+1 maximally twisted mass formulation. The renormalization is performed non-perturbatively in the RI'-MOM scheme and results are given for the vector and axial vector operators with up to one-derivative. Our calculation of the average momentum of the unpolarized non-singlet parton distribution is presented and compared to our previous results obtained from the Nf=2 case.

Comparative study of quantal and semiclassical treatments of charge transfer between O+ and He

NASA Astrophysics Data System (ADS)

Zhao, L. B.; Joseph, D. C.; Saha, B. C.; Liebermann, H. P.; Funke, P.; Buenker, R. J.

2009-03-01

A comparative study for the electron capture process O+(S40,D20,P20)+He→O(P3)+He+ is reported. The cross sections are calculated using fully quantal and semiclassical molecular-orbital close-coupling (MOCC) approaches in the adiabatic representation. Detailed comparison of transition probabilities and cross sections is made from both MOCC approaches and displays close agreement above ˜125eV/u . The remarkable discrepancies between the earlier semiclassical and quantal MOCC approaches may be attributed to the insufficient step-size resolution in their semiclassical calculation [M. Kimura , Phys. Rev. A 50, 4854 (1994)]. Our results have also been compared with experiment and found to be in good agreement.

The development and validation of a Monte Carlo model for calculating the out-of-field dose from radiotherapy treatments

NASA Astrophysics Data System (ADS)

Kry, Stephen

Introduction. External beam photon radiotherapy is a common treatment for many malignancies, but results in the exposure of the patient to radiation away from the treatment site. This out-of-field radiation irradiates healthy tissue and may lead to the induction of secondary malignancies. Out-of-field radiation is composed of photons and, at high treatment energies, neutrons. Measurement of this out-of-field dose is time consuming, often difficult, and is specific to the conditions of the measurements. Monte Carlo simulations may be a viable approach to determining the out-of-field dose quickly, accurately, and for arbitrary irradiation conditions. Methods. An accelerator head, gantry, and treatment vault were modeled with MCNPX and 6 MV and 18 MV beams were simulated. Photon doses were calculated in-field and compared to measurements made with an ion chamber in a water tank. Photon doses were also calculated out-of-field from static fields and compared to measurements made with thermoluminescent dosimeters in acrylic. Neutron fluences were calculated and compared to measurements made with gold foils. Finally, photon and neutron dose equivalents were calculated in an anthropomorphic phantom following intensity-modulated radiation therapy and compared to previously published dose equivalents. Results. The Monte Carlo model was able to accurately calculate the in-field dose. From static treatment fields, the model was also able to calculate the out-of-field photon dose within 16% at 6 MV and 17% at 18 MV and the neutron fluence within 19% on average. From the simulated IMRT treatments, the calculated out-of-field photon dose was within 14% of measurement at 6 MV and 13% at 18 MV on average. The calculated neutron dose equivalent was much lower than the measured value but is likely accurate because the measured neutron dose equivalent was based on an overestimated neutron energy. Based on the calculated out-of-field doses generated by the Monte Carlo model, it was possible to estimate the risk of fatal secondary malignancy, which was consistent with previous estimates except for the neutron discrepancy. Conclusions. The Monte Carlo model developed here is well suited to studying the out-of-field dose equivalent from photons and neutrons under a variety of irradiation configurations, including complex treatments on complex phantoms. Based on the calculated dose equivalents, it is possible to estimate the risk of secondary malignancy associated with out-of-field doses. The Monte Carlo model should be used to study, quantify, and minimize the out-of-field dose equivalent and associated risks received by patients undergoing radiation therapy.

Dosimetric comparison of helical tomotherapy treatment plans for total marrow irradiation created using GPU and CPU dose calculation engines.

PubMed

Nalichowski, Adrian; Burmeister, Jay

2013-07-01

To compare optimization characteristics, plan quality, and treatment delivery efficiency between total marrow irradiation (TMI) plans using the new TomoTherapy graphic processing unit (GPU) based dose engine and CPU/cluster based dose engine. Five TMI plans created on an anthropomorphic phantom were optimized and calculated with both dose engines. The planning treatment volume (PTV) included all the bones from head to mid femur except for upper extremities. Evaluated organs at risk (OAR) consisted of lung, liver, heart, kidneys, and brain. The following treatment parameters were used to generate the TMI plans: field widths of 2.5 and 5 cm, modulation factors of 2 and 2.5, and pitch of either 0.287 or 0.43. The optimization parameters were chosen based on the PTV and OAR priorities and the plans were optimized with a fixed number of iterations. The PTV constraint was selected to ensure that at least 95% of the PTV received the prescription dose. The plans were evaluated based on D80 and D50 (dose to 80% and 50% of the OAR volume, respectively) and hotspot volumes within the PTVs. Gamma indices (Γ) were also used to compare planar dose distributions between the two modalities. The optimization and dose calculation times were compared between the two systems. The treatment delivery times were also evaluated. The results showed very good dosimetric agreement between the GPU and CPU calculated plans for any of the evaluated planning parameters indicating that both systems converge on nearly identical plans. All D80 and D50 parameters varied by less than 3% of the prescription dose with an average difference of 0.8%. A gamma analysis Γ(3%, 3 mm) < 1 of the GPU plan resulted in over 90% of calculated voxels satisfying Γ < 1 criterion as compared to baseline CPU plan. The average number of voxels meeting the Γ < 1 criterion for all the plans was 97%. In terms of dose optimization/calculation efficiency, there was a 20-fold reduction in planning time with the new GPU system. The average optimization/dose calculation time utilizing the traditional CPU/cluster based system was 579 vs 26.8 min for the GPU based system. There was no difference in the calculated treatment delivery time per fraction. Beam-on time varied based on field width and pitch and ranged between 15 and 28 min. The TomoTherapy GPU based dose engine is capable of calculating TMI treatment plans with plan quality nearly identical to plans calculated using the traditional CPU/cluster based system, while significantly reducing the time required for optimization and dose calculation.

Thermodynamics of spin ice in staggered and direct (along the [111] axis) fields in the cluster approximation

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

Zinenko, V. I., E-mail: zvi@iph.krasn.ru; Pavlovskii, M. S.

We have analyzed the low-temperature thermodynamic properties of spin ice in the staggered and direct (acting along the [111] axis) fields for rare-earth oxides with the chalcolamprite structure and general formula Re{sub 2}{sup 3+}Me{sub 2}{sup 4+}O{sub 7}{sup 2-}. Calculations have been performed in the cluster approximation. The results have been compared with experimental temperature dependences of heat capacity and entropy for Dy{sub 2}Ti{sub 2}O{sub 7} compound for different values of the external field in the [111] direction. The experimental data and calculated results have also been compared for the Pr{sub 2}Ru{sub 2}O{sub 7} compound with the antiferromagnetic ordering of magneticmore » moments of ruthenium ions, which gives rise to the staggered field acting on the system of rare-earth ions. The calculated temperature dependences of heat capacity and entropy are in good agreement with experimental data.« less

The band gap properties of the three-component semi-infinite plate-like LRPC by using PWE/FE method

NASA Astrophysics Data System (ADS)

Qian, Denghui; Wang, Jianchun

2018-06-01

This paper applies coupled plane wave expansion and finite element (PWE/FE) method to calculate the band structure of the proposed three-component semi-infinite plate-like locally resonant phononic crystal (LRPC). In order to verify the accuracy of the result, the band structure calculated by PWE/FE method is compared to that calculated by the traditional finite element (FE) method, and the frequency range of the band gap in the band structure is compared to that of the attenuation in the transmission power spectrum. Numerical results and further analysis demonstrate that a band gap is opened by the coupling between the dominant vibrations of the rubber layer and the matrix modes. In addition, the influences of the geometry parameters on the band gap are studied and understood with the help of the simple “base-spring-mass” model, the influence of the viscidity of rubber layer on the band gap is also investigated.

Analysis of different models for atmospheric correction of meteosat infrared images. A new approach

NASA Astrophysics Data System (ADS)

Pérez, A. M.; Illera, P.; Casanova, J. L.

A comparative study of several atmospheric correction models has been carried out. As primary data, atmospheric profiles of temperature and humidity obtained from radiosoundings on cloud-free days have been used. Special attention has been paid to the model used operationally in the European Space operations Centre (ESOC) for sea temperature calculations. The atmospheric correction results are expressed in terms of the increase in the brightness temperature and the surface temperature. A difference of up to a maximum of 1.4 degrees with respect to the correction obtained in the studied models has been observed. The radiances calculated by models are also compared with those obtained directly from the satellite. The temperature corrections by the latter are greater than the former in practically every case. As a result of this, the operational calibration coefficients should be first recalculated if we wish to apply an atmospheric correction model to the satellite data. Finally, a new simplified calculation scheme which may be introduced into any model is proposed.

Determining the solar-flare photospheric scale height from SMM gamma-ray measurements

NASA Technical Reports Server (NTRS)

Lingenfelter, Richard E.

1991-01-01

A connected series of Monte Carlo programs was developed to make systematic calculations of the energy, temporal and angular dependences of the gamma-ray line and neutron emission resulting from such accelerated ion interactions. Comparing the results of these calculations with the Solar Maximum Mission/Gamma Ray Spectrometer (SMM/GRS) measurements of gamma-ray line and neutron fluxes, the total number and energy spectrum of the flare-accelerated ions trapped on magnetic loops at the Sun were determined and the angular distribution, pitch angle scattering, and mirroring of the ions on loop fields were constrained. Comparing the calculations with measurements of the time dependence of the neutron capture line emission, a determination of the He-3/H ratio in the photosphere was also made. The diagnostic capabilities of the SMM/GRS measurements were extended by developing a new technique to directly determine the effective photospheric scale height in solar flares from the neutron capture gamma-ray line measurements, and critically test current atmospheric models in the flare region.

Synthesis, crystal structure, superoxide scavenging activity, anticancer and docking studies of novel adamantyl nitroxide derivatives

NASA Astrophysics Data System (ADS)

Zhu, Xiao-he; Sun, Jin; Wang, Shan; Bu, Wei; Yao, Min-na; Gao, Kai; Song, Ying; Zhao, Jin-yi; Lu, Cheng-tao; Zhang, En-hu; Yang, Zhi-fu; Wen, Ai-dong

2016-03-01

A novel adamantyl nitroxide derivatives has been synthesized and characterized by IR, ESI-MS and elemental analysis. Quantum chemical calculations have also been performed to calculate the molecular geometry using density functional theory (B3LYP) with the 6-31G (d,p) basis set. The calculated results showed that the optimized geometry can well reproduce the crystal structure. The antioxidant and antiproliferative activity were evaluated by superoxide (NBT) and MTT assay. The adamantyl nitroxide derivatives exhibited stronger scavenging ability towards O2· - radicals when compared to Vitamin C, and demonstrated a remarked anticancer activity against all the tested cell lines, especially Bel-7404 cells with IC50 of 43.3 μM, compared to the positive control Sorafenib (IC50 = 92.0 μM). The results of molecular docking within EGFR using AutoDock confirmed that the titled compound favorably fitted into the ATP binding site of EGFR and would be a potential anticancer agent.

Comparison of ISRU Excavation System Model Blade Force Methodology and Experimental Results

NASA Technical Reports Server (NTRS)

Gallo, Christopher A.; Wilkinson, R. Allen; Mueller, Robert P.; Schuler, Jason M.; Nick, Andrew J.

2010-01-01

An Excavation System Model has been written to simulate the collection and transportation of regolith on the Moon. The calculations in this model include an estimation of the forces on the digging tool as a result of excavation into the regolith. Verification testing has been performed and the forces recorded from this testing were compared to the calculated theoretical data. A prototype lunar vehicle built at the NASA Johnson Space Center (JSC) was tested with a bulldozer type blade developed at the NASA Kennedy Space Center (KSC) attached to the front. This is the initial correlation of actual field test data to the blade forces calculated by the Excavation System Model and the test data followed similar trends with the predicted values. This testing occurred in soils developed at the NASA Glenn Research Center (GRC) which are a mixture of different types of sands and whose soil properties have been well characterized. Three separate analytical models are compared to the test data.

Cancer incidence among Arab Americans in California, Detroit, and New Jersey SEER registries.

PubMed

Bergmans, Rachel; Soliman, Amr S; Ruterbusch, Julie; Meza, Rafael; Hirko, Kelly; Graff, John; Schwartz, Kendra

2014-06-01

We calculated cancer incidence for Arab Americans in California; Detroit, Michigan; and New Jersey, and compared rates with non-Hispanic, non-Arab Whites (NHNAWs); Blacks; and Hispanics. We conducted a study using population-based data. We linked new cancers diagnosed in 2000 from the Surveillance, Epidemiology, and End Results Program (SEER) to an Arab surname database. We used standard SEER definitions and methodology for calculating rates. Population estimates were extracted from the 2000 US Census. We calculated incidence and rate ratios. Arab American men and women had similar incidence rates across the 3 geographic regions, and the rates were comparable to NHNAWs. However, the thyroid cancer rate was elevated among Arab American women compared with NHNAWs, Hispanics, and Blacks. For all sites combined, for prostate and lung cancer, Arab American men had a lower incidence than Blacks and higher incidence than Hispanics in all 3 geographic regions. Arab American male bladder cancer incidence was higher than that in Hispanics and Blacks in these regions. Our results suggested that further research would benefit from the federal recognition of Arab Americans as a specified ethnicity to estimate and address the cancer burden in this growing segment of the population.

Theoretical and experimental research on laser-beam homogenization based on metal gauze

NASA Astrophysics Data System (ADS)

Liu, Libao; Zhang, Shanshan; Wang, Ling; Zhang, Yanchao; Tian, Zhaoshuo

2018-03-01

Method of homogenization of CO2 laser heating by means of metal gauze is researched theoretically and experimentally. Distribution of light-field of expanded beam passing through metal gauze was numerically calculated with diffractive optical theory and the conclusion is that method is effective, with comparing the results to the situation without metal gauze. Experimentally, using the 30W DC discharge laser as source and enlarging beam by concave lens, with and without metal gauze, beam intensity distributions in thermal paper were compared, meanwhile the experiments based on thermal imager were performed. The experimental result was compatible with theoretical calculation, and all these show that the homogeneity of CO2 laser heating could be enhanced by metal gauze.

Microscopic Study of the 6Li(p, α)3He Reaction at Low Energies

NASA Astrophysics Data System (ADS)

Solovyev, Alexander; Igashov, Sergey

2018-01-01

The 6Li(p, α)3He reaction important for nuclear astrophysics is studied in the framework of a microscopic approach based on a multichannel algebraic version of the resonating group model. Astrophysical S-factor for the reaction is calculated at low energies. The obtained result is compared with experimental data and other theoretical calculations.

A simple performance calculation method for LH2/LOX engines with different power cycles

NASA Technical Reports Server (NTRS)

Schmucker, R. H.

1973-01-01

A simple method for the calculation of the specific impulse of an engine with a gas generator cycle is presented. The solution is obtained by a power balance between turbine and pump. Approximate equations for the performance of the combustion products of LH2/LOX are derived. Performance results are compared with solutions of different engine types.

Accuracy of Standing-Tree Volume Estimates Based on McClure Mirror Caliper Measurements

Treesearch

Noel D. Cost

1971-01-01

The accuracy of standing-tree volume estimates, calculated from diameter measurements taken by a mirror caliper and with sectional aluminum poles for height control, was compared with volume estimates calculated from felled-tree measurements. Twenty-five trees which varied in species, size, and form were used in the test. The results showed that two estimates of total...

On the vertical resolution for near-nadir looking spaceborne rain radar

NASA Astrophysics Data System (ADS)

Kozu, Toshiaki

A definition of radar resolution for an arbitrary direction is proposed and used to calculate the vertical resolution for a near-nadir looking spaceborne rain radar. Based on the calculation result, a scanning strategy is proposed which efficiently distributes the measurement time to each angle bin and thus increases the number of independent samples compared with a simple linear scanning.

Bending of I-beam with the transvers shear effect included - FEM calculated

NASA Astrophysics Data System (ADS)

Grygorowicz, Magdalena; Lewiński, Jerzy

2016-06-01

The paper is devoted to three-point bending of an I-beam with include of transvers shear effect. Numerical calculations were conducted independently with the use of the SolidWorks system and the multi-purpose software package ANSYS The results of FEM study conducted with the use of two systems were compared and presented in tables and figures.

Bending of I-beam with the transvers shear effect included – FEM calculated

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

Grygorowicz, Magdalena; Lewiński, Jerzy

2016-06-08

The paper is devoted to three-point bending of an I-beam with include of transvers shear effect. Numerical calculations were conducted independently with the use of the SolidWorks system and the multi-purpose software package ANSYS The results of FEM study conducted with the use of two systems were compared and presented in tables and figures.

Characteristics of a corona discharge with a hot corona electrode

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

Kulumbaev, E. B.; Lelevkin, V. M.; Niyazaliev, I. A.

The effect of the temperature of the corona electrode on the electrical characteristics of a corona discharge was studied experimentally. A modified Townsend formula for the current-voltage characteristic of a one-dimensional corona is proposed. Gasdynamic and thermal characteristics of a positive corona discharge in a coaxial electrode system are calculated. The calculated results are compared with the experimental data.

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

Morris, J.R.; Lu, Z.Y.; Ring, D.M.

The authors have examined a variety of structures for the {l_brace}510{r_brace} symmetric tilt boundary in Si, using first-principles calculations. These calculations show that the observed structure in Si is the lowest energy structure. This structure is more complicated than what is necessary to preserve four-fold coordination. They compare the results to classical and tight-binding models, in order to test these empirical approaches.

Computational comparison of quantum-mechanical models for multistep direct reactions

NASA Astrophysics Data System (ADS)

Koning, A. J.; Akkermans, J. M.

1993-02-01

We have carried out a computational comparison of all existing quantum-mechanical models for multistep direct (MSD) reactions. The various MSD models, including the so-called Feshbach-Kerman-Koonin, Tamura-Udagawa-Lenske and Nishioka-Yoshida-Weidenmüller models, have been implemented in a single computer system. All model calculations thus use the same set of parameters and the same numerical techniques; only one adjustable parameter is employed. The computational results have been compared with experimental energy spectra and angular distributions for several nuclear reactions, namely, 90Zr(p,p') at 80 MeV, 209Bi(p,p') at 62 MeV, and 93Nb(n,n') at 25.7 MeV. In addition, the results have been compared with the Kalbach systematics and with semiclassical exciton model calculations. All quantum MSD models provide a good fit to the experimental data. In addition, they reproduce the systematics very well and are clearly better than semiclassical model calculations. We furthermore show that the calculated predictions do not differ very strongly between the various quantum MSD models, leading to the conclusion that the simplest MSD model (the Feshbach-Kerman-Koonin model) is adequate for the analysis of experimental data.

Experimental and theoretical studies on vibrational spectra of 4-(2-furanylmethyleneamino)antipyrine, 4-benzylideneaminoantipyrine and 4-cinnamilideneaminoantipyrine

NASA Astrophysics Data System (ADS)

Sun, Yu-Xi; Hao, Qing-Li; Yu, Zong-Xue; Jiang, Wen-Jun; Lu, Lu-De; Wang, Xin

2009-09-01

This work deals with the IR and Raman spectroscopy of 4-(2-furanylmethyleneamino) antipyrine (FAP), 4-benzylideneaminoantipyrine (BAP) and 4-cinnamilideneaminoantipyrine (CAP) by means of experimental and quantum chemical calculations. The equilibrium geometries, harmonic frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-31G(d) basis set. The comparisons between the calculated and experimental results covering molecular structures, assignments of fundamental vibrational modes and thermodynamic properties were investigated. The optimized molecular geometries have been compared with the experimental data obtained from XRD data, which indicates that the theoretical results agree well with the corresponding experimental values. For the three compounds, comparisons and assignments of the vibrational frequencies indicate that the calculated frequencies are close to the experimental data, and the IR spectra are comparable with some slight differences, whereas the Raman spectra are different clearly and the strongest Raman scattering actives are relative tightly to the molecular conjugative moieties linked through their Schiff base imines. The thermodynamic properties (heat capacities, entropies and enthalpy changes) and their correlations with temperatures were also obtained from the harmonic frequencies of the optimized strucutres.

Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations.

PubMed

Sangeetha, V; Govindarajan, M; Kanagathara, N; Marchewka, M K; Gunasekaran, S; Anbalagan, G

2014-05-05

Melaminium bis(trifluoroacetate) trihydrate (MTFA), an organic material has been synthesized and single crystals of MTFA have been grown by the slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms that MTFA crystal belongs to the monoclinic system with space group P2/c. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional theory (DFT) B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets. The X-ray diffraction data have been compared with the data of optimized molecular structure. The theoretical results show that the crystal structure can be reproduced by optimized geometry and the vibrational frequencies show good agreement with the experimental values. The nuclear magnetic resonance (NMR) chemical shift of the molecule has been calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. HOMO-LUMO, and other related molecular and electronic properties are calculated. The Mulliken and NBO charges have also been calculated and interpreted. Copyright © 2014 Elsevier B.V. All rights reserved.

Probability calculations for three-part mineral resource assessments

USGS Publications Warehouse

Ellefsen, Karl J.

2017-06-27

Three-part mineral resource assessment is a methodology for predicting, in a specified geographic region, both the number of undiscovered mineral deposits and the amount of mineral resources in those deposits. These predictions are based on probability calculations that are performed with computer software that is newly implemented. Compared to the previous implementation, the new implementation includes new features for the probability calculations themselves and for checks of those calculations. The development of the new implementation lead to a new understanding of the probability calculations, namely the assumptions inherent in the probability calculations. Several assumptions strongly affect the mineral resource predictions, so it is crucial that they are checked during an assessment. The evaluation of the new implementation leads to new findings about the probability calculations,namely findings regarding the precision of the computations,the computation time, and the sensitivity of the calculation results to the input.

Outcomes of Group Care for Youth: A Review of Comparative Studies

ERIC Educational Resources Information Center

Lee, Bethany R.; Bright, Charlotte L.; Svoboda, Deborah V.; Fakunmoju, Sunday; Barth, Richard P.

2011-01-01

Objective: The purpose of this study was to review empirical evidence of the effects of placement in group care compared to other interventions. Method: Two-group empirical studies were identified and effect sizes for all reported outcomes were calculated. Results: Nineteen two-group studies were found that compared group care with family foster…

Comparison of stratospheric air parcel trajectories calculated from SSU and LIMS satellite data. [Stratospheric Sounding Unit/Limb Infrared Monitor of Stratosphere

NASA Technical Reports Server (NTRS)

Austin, J.

1986-01-01

Midstratospheric trajectories for February and March 1979 are calculated using geopotential analyses derived from limb infrared monitor of the stratosphere data. These trajectories are compared with the corresponding results using stratospheric sounding unit data. The trajectories are quasi-isentropic in that a radiation scheme is used to simply cross-isentrope flow. The results show that in disturbed conditions, quantitative agreement the trajectories, that is, within 25 great circle degrees (GCD) (one GCD about 110 km) may be valid for only 3 or 4 days, whereas during quiescent periods, quantitative agreement may last up to 10 days. By comparing trajectories calculated with different data some insight can be gained as to errors due to vertical resolution and horizontal resolution (due to infrequent sampling) in the analyzed geopotential height fields. For the disturbed trajectories described in this paper the horizontal resolution of the data was more important than vertical resolution; however, for the quiescent trajectories, which could be calculated accurately for a longer duration because of the absence of appreciable transients, the vertical resolution of the data was found to be more important than the horizontal resolution. It is speculated that these characteristics are also applicable to trajectories calculated during disturbed and quiescent periods in general. A review of some recently published trajectories shows that the qualitative conclusions of such works remains unaffected when the calculations are repeated using different data.

Parton shower and NLO-matching uncertainties in Higgs boson pair production

NASA Astrophysics Data System (ADS)

Jones, Stephen; Kuttimalai, Silvan

2018-02-01

We perform a detailed study of NLO parton shower matching uncertainties in Higgs boson pair production through gluon fusion at the LHC based on a generic and process independent implementation of NLO subtraction and parton shower matching schemes for loop-induced processes in the Sherpa event generator. We take into account the full top-quark mass dependence in the two-loop virtual corrections and compare the results to an effective theory approximation. In the full calculation, our findings suggest large parton shower matching uncertainties that are absent in the effective theory approximation. We observe large uncertainties even in regions of phase space where fixed-order calculations are theoretically well motivated and parton shower effects expected to be small. We compare our results to NLO matched parton shower simulations and analytic resummation results that are available in the literature.

Global Pattern of Potential Evaporation Calculated from the Penman-Monteith Equation Using Satellite and Assimilated Data

NASA Technical Reports Server (NTRS)

Choudhury, Bhaskar J.

1997-01-01

Potential evaporation (E(0)) has been found to be useful in many practical applications and in research for setting a reference level for actual evaporation. All previous estimates of regional or global E(0) are based upon empirical formulae using climatologic meteorologic measurements at isolated stations (i.e., point data). However, the Penman-Monteith equation provides a physically based approach for computing E(0), and by comparing 20 different methods of estimating E(0), Jensen et al. (1990) showed that the Penman-Monteith equation provides the most accurate estimate of monthly E(0) from well-watered grass or alfalfa. In the present study, monthly total E(0) for 24 months (January 1987 to December 1988) was calculated from the Penman-Monteith equation, with prescribed albedo of 0.23 and surface resistance of 70 s/m, which are considered to be representative of actively growing well-watered grass covering the ground. These calculations have been done using spatially representative data derived from satellite observations and data assimilation results. Satellite observations were used to obtain solar radiation, fractional cloud cover, air temperature, and vapor pressure, while four-dimensional data assimilation results were used to calculate the aerodynamic resistance. Meteorologic data derived from satellite observations were compared with the surface measurements to provide a measure of accuracy. The accuracy of the calculated E(0) values was assessed by comparing with lysimeter observations for evaporation from well-watered grass at 35 widely distributed locations, while recognizing that the period of present calculations was not concurrent with the lysimeter measurements and the spatial scales of these measurements and calculations are vastly different. These comparisons suggest that the error in the calculated E(0) values may not be exceeded, on average, 20% for any month or location, but are more likely to be about 15%. These uncertainties are difficult to quantify for mountainous areas or locations close to extensive water bodies. The difference between the calculated and observed E(0) is about 5% when all month and locations were considered. Errors are expected to be less than 15% for averages of E(0) over large areas or several months. Further comparisons with lysimeter observations could provide a better appraisal of the calculated values. Global pattern of E(0) was presented, together with zonal average values.

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of organic 2,4,5-trichloroaniline.

PubMed

Govindarajan, M; Karabacak, M; Periandy, S; Tanuja, D

2012-11-01

In this work, the experimental and theoretical study on the molecular structure and vibrational spectra of 2,4,5-trichloroaniline (C(6)H(4)NCl(3), abbreviated as 2,4,5-TClA) were studied. The FT-IR and FT-Raman spectra were recorded. The molecular geometry and vibrational frequencies in the ground state were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods (B3LYP) with 6-311++G(d,p) basis set. Comparison of the observed fundamental vibrational frequencies of 2,4,5-TClA with calculated results by HF and DFT indicates that B3LYP is superior to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the 2,4,5-TClA molecule may have microscopic nonlinear optical (NLO) behavior with non-zero values. Mulliken atomic charges of 2,4,5-TClA was calculated and compared with aniline and chlorobenzene molecules. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. Copyright © 2012 Elsevier B.V. All rights reserved.

Considerations on methodological challenges for water footprint calculations.

PubMed

Thaler, S; Zessner, M; De Lis, F Bertran; Kreuzinger, N; Fehringer, R

2012-01-01

We have investigated how different approaches for water footprint (WF) calculations lead to different results, taking sugar beet production and sugar refining as examples. To a large extent, results obtained from any WF calculation are reflective of the method used and the assumptions made. Real irrigation data for 59 European sugar beet growing areas showed inadequate estimation of irrigation water when a widely used simple approach was used. The method resulted in an overestimation of blue water and an underestimation of green water usage. Dependent on the chosen (available) water quality standard, the final grey WF can differ up to a factor of 10 and more. We conclude that further development and standardisation of the WF is needed to reach comparable and reliable results. A special focus should be on standardisation of the grey WF methodology based on receiving water quality standards.

SU-E-T-120: Analytic Dose Verification for Patient-Specific Proton Pencil Beam Scanning Plans

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

Chang, C; Mah, D

2015-06-15

Purpose: To independently verify the QA dose of proton pencil beam scanning (PBS) plans using an analytic dose calculation model. Methods: An independent proton dose calculation engine is created using the same commissioning measurements as those employed to build our commercially available treatment planning system (TPS). Each proton PBS plan is exported from the TPS in DICOM format and calculated by this independent dose engine in a standard 40 x 40 x 40 cm water tank. This three-dimensional dose grid is then compared with the QA dose calculated by the commercial TPS, using standard Gamma criterion. A total of 18more » measured pristine Bragg peaks, ranging from 100 to 226 MeV, are used in the model. Intermediate proton energies are interpolated. Similarly, optical properties of the spots are measured in air over 15 cm upstream and downstream, and fitted to a second-order polynomial. Multiple Coulomb scattering in water is approximated analytically using Preston and Kohler formula for faster calculation. The effect of range shifters on spot size is modeled with generalized Highland formula. Note that the above formulation approximates multiple Coulomb scattering in water and we therefore chose not use the full Moliere/Hanson form. Results: Initial examination of 3 patient-specific prostate PBS plans shows that agreement exists between 3D dose distributions calculated by the TPS and the independent proton PBS dose calculation engine. Both calculated dose distributions are compared with actual measurements at three different depths per beam and good agreements are again observed. Conclusion: Results here showed that 3D dose distributions calculated by this independent proton PBS dose engine are in good agreement with both TPS calculations and actual measurements. This tool can potentially be used to reduce the amount of different measurement depths required for patient-specific proton PBS QA.« less

Calculation of gas temperature at the outlet of the combustion chamber and in the air-gas channel of a gas-turbine unit by data of acceptance tests in accordance with ISO

NASA Astrophysics Data System (ADS)

Kostyuk, A. G.; Karpunin, A. P.

2016-01-01

This article describes a high accuracy method enabling performance of the calculation of real values of the initial temperature of a gas turbine unit (GTU), i.e., the gas temperature at the outlet of the combustion chamber, in a situation where manufacturers do not disclose this information. The features of the definition of the initial temperature of the GTU according to ISO standards were analyzed. It is noted that the true temperatures for high-temperature GTUs is significantly higher than values determined according to ISO standards. A computational procedure for the determination of gas temperatures in the air-gas channel of the gas turbine and cooling air consumptions over blade rims is proposed. As starting equations, the heat balance equation and the flow mixing equation for the combustion chamber are assumed. Results of acceptance GTU tests according to ISO standards and statistical dependencies of required cooling air consumptions on the gas temperature and the blade metal are also used for calculations. An example of the calculation is given for one of the units. Using a developed computer program, the temperatures in the air-gas channel of certain GTUs are calculated, taking into account their design features. These calculations are performed on the previously published procedure for the detailed calculation of the cooled gas turbine subject to additional losses arising because of the presence of the cooling system. The accuracy of calculations by the computer program is confirmed by conducting verification calculations for the GTU of the Mitsubishi Comp. and comparing results with published data of the company. Calculation data for temperatures were compared with the experimental data and the characteristics of the GTU, and the error of the proposed method is estimated.

Sample size calculations for randomized clinical trials published in anesthesiology journals: a comparison of 2010 versus 2016.

PubMed

Chow, Jeffrey T Y; Turkstra, Timothy P; Yim, Edmund; Jones, Philip M

2018-06-01

Although every randomized clinical trial (RCT) needs participants, determining the ideal number of participants that balances limited resources and the ability to detect a real effect is difficult. Focussing on two-arm, parallel group, superiority RCTs published in six general anesthesiology journals, the objective of this study was to compare the quality of sample size calculations for RCTs published in 2010 vs 2016. Each RCT's full text was searched for the presence of a sample size calculation, and the assumptions made by the investigators were compared with the actual values observed in the results. Analyses were only performed for sample size calculations that were amenable to replication, defined as using a clearly identified outcome that was continuous or binary in a standard sample size calculation procedure. The percentage of RCTs reporting all sample size calculation assumptions increased from 51% in 2010 to 84% in 2016. The difference between the values observed in the study and the expected values used for the sample size calculation for most RCTs was usually > 10% of the expected value, with negligible improvement from 2010 to 2016. While the reporting of sample size calculations improved from 2010 to 2016, the expected values in these sample size calculations often assumed effect sizes larger than those actually observed in the study. Since overly optimistic assumptions may systematically lead to underpowered RCTs, improvements in how to calculate and report sample sizes in anesthesiology research are needed.

Comparison of Building Energy Modeling Programs: Building Loads

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

Zhu, Dandan; Hong, Tianzhen; Yan, Da

This technical report presented the methodologies, processes, and results of comparing three Building Energy Modeling Programs (BEMPs) for load calculations: EnergyPlus, DeST and DOE-2.1E. This joint effort, between Lawrence Berkeley National Laboratory, USA and Tsinghua University, China, was part of research projects under the US-China Clean Energy Research Center on Building Energy Efficiency (CERC-BEE). Energy Foundation, an industrial partner of CERC-BEE, was the co-sponsor of this study work. It is widely known that large discrepancies in simulation results can exist between different BEMPs. The result is a lack of confidence in building simulation amongst many users and stakeholders. In themore » fields of building energy code development and energy labeling programs where building simulation plays a key role, there are also confusing and misleading claims that some BEMPs are better than others. In order to address these problems, it is essential to identify and understand differences between widely-used BEMPs, and the impact of these differences on load simulation results, by detailed comparisons of these BEMPs from source code to results. The primary goal of this work was to research methods and processes that would allow a thorough scientific comparison of the BEMPs. The secondary goal was to provide a list of strengths and weaknesses for each BEMP, based on in-depth understandings of their modeling capabilities, mathematical algorithms, advantages and limitations. This is to guide the use of BEMPs in the design and retrofit of buildings, especially to support China’s building energy standard development and energy labeling program. The research findings could also serve as a good reference to improve the modeling capabilities and applications of the three BEMPs. The methodologies, processes, and analyses employed in the comparison work could also be used to compare other programs. The load calculation method of each program was analyzed and compared to identify the differences in solution algorithms, modeling assumptions and simplifications. Identifying inputs of each program and their default values or algorithms for load simulation was a critical step. These tend to be overlooked by users, but can lead to large discrepancies in simulation results. As weather data was an important input, weather file formats and weather variables used by each program were summarized. Some common mistakes in the weather data conversion process were discussed. ASHRAE Standard 140-2007 tests were carried out to test the fundamental modeling capabilities of the load calculations of the three BEMPs, where inputs for each test case were strictly defined and specified. The tests indicated that the cooling and heating load results of the three BEMPs fell mostly within the range of spread of results from other programs. Based on ASHRAE 140-2007 test results, the finer differences between DeST and EnergyPlus were further analyzed by designing and conducting additional tests. Potential key influencing factors (such as internal gains, air infiltration, convection coefficients of windows and opaque surfaces) were added one at a time to a simple base case with an analytical solution, to compare their relative impacts on load calculation results. Finally, special tests were designed and conducted aiming to ascertain the potential limitations of each program to perform accurate load calculations. The heat balance module was tested for both single and double zone cases. Furthermore, cooling and heating load calculations were compared between the three programs by varying the heat transfer between adjacent zones, the occupancy of the building, and the air-conditioning schedule.« less

Build-up and surface dose measurements on phantoms using micro-MOSFET in 6 and 10 MV x-ray beams and comparisons with Monte Carlo calculations.

PubMed

Xiang, Hong F; Song, Jun S; Chin, David W H; Cormack, Robert A; Tishler, Roy B; Makrigiorgos, G Mike; Court, Laurence E; Chin, Lee M

2007-04-01

This work is intended to investigate the application and accuracy of micro-MOSFET for superficial dose measurement under clinically used MV x-ray beams. Dose response of micro-MOSFET in the build-up region and on surface under MV x-ray beams were measured and compared to Monte Carlo calculations. First, percentage-depth-doses were measured with micro-MOSFET under 6 and 10 MV beams of normal incidence onto a flat solid water phantom. Micro-MOSFET data were compared with the measurements from a parallel plate ionization chamber and Monte Carlo dose calculation in the build-up region. Then, percentage-depth-doses were measured for oblique beams at 0 degrees-80 degrees onto the flat solid water phantom with micro-MOSFET placed at depths of 2 cm, 1 cm, and 2 mm below the surface. Measurements were compared to Monte Carlo calculations under these settings. Finally, measurements were performed with micro-MOSFET embedded in the first 1 mm layer of bolus placed on a flat phantom and a curved phantom of semi-cylindrical shape. Results were compared to superficial dose calculated from Monte Carlo for a 2 mm thin layer that extends from the surface to a depth of 2 mm. Results were (1) Comparison of measurements with MC calculation in the build-up region showed that micro-MOSFET has a water-equivalence thickness (WET) of 0.87 mm for 6 MV beam and 0.99 mm for 10 MV beam from the flat side, and a WET of 0.72 mm for 6 MV beam and 0.76 mm for 10 MV beam from the epoxy side. (2) For normal beam incidences, percentage depth dose agree within 3%-5% among micro-MOSFET measurements, parallel-plate ionization chamber measurements, and MC calculations. (3) For oblique incidence on the flat phantom with micro-MOSFET placed at depths of 2 cm, 1 cm, and 2 mm, measurements were consistent with MC calculations within a typical uncertainty of 3%-5%. (4) For oblique incidence on the flat phantom and a curved-surface phantom, measurements with micro-MOSFET placed at 1.0 mm agrees with the MC calculation within 6%, including uncertainties of micro-MOSFET measurements of 2%-3% (1 standard deviation), MOSFET angular dependence of 3.0%-3.5%, and 1%-2% systematical error due to phantom setup geometry asymmetry. Micro-MOSFET can be used for skin dose measurements in 6 and 10 MV beams with an estimated accuracy of +/- 6%.

How accurately can the peak skin dose in fluoroscopy be determined using indirect dose metrics?

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

Jones, A. Kyle, E-mail: kyle.jones@mdanderson.org; Ensor, Joe E.; Pasciak, Alexander S.

Purpose: Skin dosimetry is important for fluoroscopically-guided interventions, as peak skin doses (PSD) that result in skin reactions can be reached during these procedures. There is no consensus as to whether or not indirect skin dosimetry is sufficiently accurate for fluoroscopically-guided interventions. However, measuring PSD with film is difficult and the decision to do so must be madea priori. The purpose of this study was to assess the accuracy of different types of indirect dose estimates and to determine if PSD can be calculated within ±50% using indirect dose metrics for embolization procedures. Methods: PSD were measured directly using radiochromicmore » film for 41 consecutive embolization procedures at two sites. Indirect dose metrics from the procedures were collected, including reference air kerma. Four different estimates of PSD were calculated from the indirect dose metrics and compared along with reference air kerma to the measured PSD for each case. The four indirect estimates included a standard calculation method, the use of detailed information from the radiation dose structured report, and two simplified calculation methods based on the standard method. Indirect dosimetry results were compared with direct measurements, including an analysis of uncertainty associated with film dosimetry. Factors affecting the accuracy of the different indirect estimates were examined. Results: When using the standard calculation method, calculated PSD were within ±35% for all 41 procedures studied. Calculated PSD were within ±50% for a simplified method using a single source-to-patient distance for all calculations. Reference air kerma was within ±50% for all but one procedure. Cases for which reference air kerma or calculated PSD exhibited large (±35%) differences from the measured PSD were analyzed, and two main causative factors were identified: unusually small or large source-to-patient distances and large contributions to reference air kerma from cone beam computed tomography or acquisition runs acquired at large primary gantry angles. When calculated uncertainty limits [−12.8%, 10%] were applied to directly measured PSD, most indirect PSD estimates remained within ±50% of the measured PSD. Conclusions: Using indirect dose metrics, PSD can be determined within ±35% for embolization procedures. Reference air kerma can be used without modification to set notification limits and substantial radiation dose levels, provided the displayed reference air kerma is accurate. These results can reasonably be extended to similar procedures, including vascular and interventional oncology. Considering these results, film dosimetry is likely an unnecessary effort for these types of procedures when indirect dose metrics are available.« less

MOND Calculations of Bulk Dispersions and Radial Dispersion Profiles of Milky Way and Andromeda Dwarf Spheroidal Galaxies

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

Alexander, S. G.; Walentosky, M. J.; Messinger, Justin

We present a new computational method for calculating the motion of stars in a dwarf spheroidal galaxy (dSph) that can use either Newtonian gravity or Modified Newtonian Dynamics (MOND). In our model, we explicitly calculate the motion of several thousand stars in a spherically symmetric gravitational potential, and we statistically obtain both the line-of-sight bulk velocity dispersion and dispersion profile. Our results for MOND calculated bulk dispersions for Local Group dSph’s agree well with previous calculations and observations. Our MOND calculated dispersion profiles are compared with the observations of Walker et al. for Milky Way dSph’s, and we present calculatedmore » dispersion profiles for a selection of Andromeda dSph’s.« less

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.

Time-independent lattice Boltzmann method calculation of hydrodynamic interactions between two particles

NASA Astrophysics Data System (ADS)

Ding, E. J.

2015-06-01

The time-independent lattice Boltzmann algorithm (TILBA) is developed to calculate the hydrodynamic interactions between two particles in a Stokes flow. The TILBA is distinguished from the traditional lattice Boltzmann method in that a background matrix (BGM) is generated prior to the calculation. The BGM, once prepared, can be reused for calculations for different scenarios, and the computational cost for each such calculation will be significantly reduced. The advantage of the TILBA is that it is easy to code and can be applied to any particle shape without complicated implementation, and the computational cost is independent of the shape of the particle. The TILBA is validated and shown to be accurate by comparing calculation results obtained from the TILBA to analytical or numerical solutions for certain problems.

Study of MoNbO(y) (y = 2-5) anion and neutral clusters using photoelectron spectroscopy and density functional theory calculations: impact of spin contamination on single point calculations.

PubMed

Waller, Sarah E; Mann, Jennifer E; Rothgeb, David W; Jarrold, Caroline C

2012-10-04

Results of a study combining anion photoelectron spectroscopy and density functional theory calculations on the heteronuclear MoNbO(y)(-) (y = 2-5) transition metal suboxide cluster series are reported and analyzed. The photoelectron spectra, which exhibit broad electronic bands with partially resolved vibrational structure, were compared to spectral simulations generated from calculated spectroscopic parameters for all computationally determined energetically competitive structures. Although computational results on the less oxidized clusters could not be satisfactorily reconciled with experimental spectra, possibly because of heavy spin contamination found in a large portion of the computational results, the results suggest that (1) neutral cluster electron affinity is a strong indicator of whether O-atoms are bound in M-O-M bridge positions or M═O terminal positions, (2) MoNbO(y) anions and neutrals have structures that can be described as intermediate with respect to the unary (homonuclear) Mo(2)O(y) and Nb(2)O(y) clusters, and (3) structures in which O-atoms preferentially bind to the Nb center are slightly more stable than alternative structures. Several challenges associated with the calculations are considered, including spin contamination, which appears to cause spurious single point calculations used to determine vertical detachment energies.

Finite element analysis of notch behavior using a state variable constitutive equation

NASA Technical Reports Server (NTRS)

Dame, L. T.; Stouffer, D. C.; Abuelfoutouh, N.

1985-01-01

The state variable constitutive equation of Bodner and Partom was used to calculate the load-strain response of Inconel 718 at 649 C in the root of a notch. The constitutive equation was used with the Bodner-Partom evolution equation and with a second evolution equation that was derived from a potential function of the stress and state variable. Data used in determining constants for the constitutive models was from one-dimensional smooth bar tests. The response was calculated for a plane stress condition at the root of the notch with a finite element code using constant strain triangular elements. Results from both evolution equations compared favorably with the observed experimental response. The accuracy and efficiency of the finite element calculations also compared favorably to existing methods.

Shutdown Dose Rate Analysis Using the Multi-Step CADIS Method

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

Ibrahim, Ahmad M.; Peplow, Douglas E.; Peterson, Joshua L.

2015-01-01

The Multi-Step Consistent Adjoint Driven Importance Sampling (MS-CADIS) hybrid Monte Carlo (MC)/deterministic radiation transport method was proposed to speed up the shutdown dose rate (SDDR) neutron MC calculation using an importance function that represents the neutron importance to the final SDDR. This work applied the MS-CADIS method to the ITER SDDR benchmark problem. The MS-CADIS method was also used to calculate the SDDR uncertainty resulting from uncertainties in the MC neutron calculation and to determine the degree of undersampling in SDDR calculations because of the limited ability of the MC method to tally detailed spatial and energy distributions. The analysismore » that used the ITER benchmark problem compared the efficiency of the MS-CADIS method to the traditional approach of using global MC variance reduction techniques for speeding up SDDR neutron MC calculation. Compared to the standard Forward-Weighted-CADIS (FW-CADIS) method, the MS-CADIS method increased the efficiency of the SDDR neutron MC calculation by 69%. The MS-CADIS method also increased the fraction of nonzero scoring mesh tally elements in the space-energy regions of high importance to the final SDDR.« less

The consideration of atmospheric stability within wind farm AEP calculations

NASA Astrophysics Data System (ADS)

Schmidt, Jonas; Chang, Chi-Yao; Dörenkämper, Martin; Salimi, Milad; Teichmann, Tim; Stoevesandt, Bernhard

2016-09-01

The annual energy production of an existing wind farm including thermal stratification is calculated with two different methods and compared to the average of three years of SCADA data. The first method is based on steady state computational fluid dynamics simulations and the assumption of Reynolds-similarity at hub height. The second method is a wake modelling calculation, where a new stratification transformation model was imposed on the Jensen an Ainslie wake models. The inflow states for both approaches were obtained from one year WRF simulation data of the site. Although all models underestimate the mean wind speed and wake effects, the results from the phenomenological wake transformation are compatible with high-fidelity simulation results.

Calculation of the final energy demand for the Federal Republic of Germany with the simulation model MEDEE-2

NASA Astrophysics Data System (ADS)

Loeffler, U.; Weible, H.

1981-08-01

The final energy demand for the Federal Republic of Germany was calculated. The model MEDEE-2 describes, in relationship to a given distribution of the production of single industrial sectors, of energy specific values and of population development, the final energy consumption of the domestic, service industry and transportation sectors for a given region. The input data, consisting of constants and variables, and the proceeding, by which the projections for the input data of single sectors are performed, are discussed. The results of the calculations are presented and are compared. The sensitivity of single results in relation to the variation of input values is analyzed.

Evaluation of steam sterilization processes: comparing calculations using temperature data and biointegrator reduction data and calculation of theoretical temperature difference.

PubMed

Lundahl, Gunnel

2007-01-01

When calculating of the physical F121.1 degrees c-value by the equation F121.1 degrees C = t x 10(T-121.1/z the temperature (T), in combination with the z-value, influences the F121.1 degrees c-value exponentially. Because the z-value for spores of Geobacillus stearothermophilus often varies between 6 and 9, the biological F-value (F(Bio) will not always correspond to the F0-value based on temperature records from the sterilization process calculated with a z-value of 10, even if the calibration of both of them are correct. Consequently an error in calibration of thermocouples and difference in z-values influences the F121.1 degrees c-values logarithmically. The paper describes how results from measurements with different z-values can be compared. The first part describes the mathematics of a calculation program, which makes it easily possible to compare F0-values based on temperature records with the F(BIO)-value based on analysis of bioindicators such as glycerin-water-suspension sensors. For biological measurements, a suitable bioindicator with a high D121-value can be used (such a bioindicator can be manufactured as described in the article "A Method of Increasing Test Range and Accuracy of Bioindicators-Geobacillus stearothermophilus Spores"). By the mathematics and calculations described in this macro program it is possible to calculate for every position the theoretical temperature difference (deltaT(th)) needed to explain the difference in results between the thermocouple and the biointegrator. Since the temperature difference is a linear function and constant all over the process this value is an indication of the magnitude of an error. A graph and table from these calculations gives a picture of the run. The second part deals with product characteristics, the sterilization processes, loading patterns. Appropriate safety margins have to be chosen in the development phase of a sterilization process to achieve acceptable safety limits. Case studies are discussed and experiences are shared.

Conditional spectrum computation incorporating multiple causal earthquakes and ground-motion prediction models

USGS Publications Warehouse

Lin, Ting; Harmsen, Stephen C.; Baker, Jack W.; Luco, Nicolas

2013-01-01

The conditional spectrum (CS) is a target spectrum (with conditional mean and conditional standard deviation) that links seismic hazard information with ground-motion selection for nonlinear dynamic analysis. Probabilistic seismic hazard analysis (PSHA) estimates the ground-motion hazard by incorporating the aleatory uncertainties in all earthquake scenarios and resulting ground motions, as well as the epistemic uncertainties in ground-motion prediction models (GMPMs) and seismic source models. Typical CS calculations to date are produced for a single earthquake scenario using a single GMPM, but more precise use requires consideration of at least multiple causal earthquakes and multiple GMPMs that are often considered in a PSHA computation. This paper presents the mathematics underlying these more precise CS calculations. Despite requiring more effort to compute than approximate calculations using a single causal earthquake and GMPM, the proposed approach produces an exact output that has a theoretical basis. To demonstrate the results of this approach and compare the exact and approximate calculations, several example calculations are performed for real sites in the western United States. The results also provide some insights regarding the circumstances under which approximate results are likely to closely match more exact results. To facilitate these more precise calculations for real applications, the exact CS calculations can now be performed for real sites in the United States using new deaggregation features in the U.S. Geological Survey hazard mapping tools. Details regarding this implementation are discussed in this paper.

The mutual inductance calculation between circular and quadrilateral coils at arbitrary attitudes using a rotation matrix for airborne transient electromagnetic systems

NASA Astrophysics Data System (ADS)

Ji, Yanju; Wang, Hongyuan; Lin, Jun; Guan, Shanshan; Feng, Xue; Li, Suyi

2014-12-01

Performance testing and calibration of airborne transient electromagnetic (ATEM) systems are conducted to obtain the electromagnetic response of ground loops. It is necessary to accurately calculate the mutual inductance between transmitting coils, receiving coils and ground loops to compute the electromagnetic responses. Therefore, based on Neumann's formula and the measured attitudes of the coils, this study deduces the formula for the mutual inductance calculation between circular and quadrilateral coils, circular and circular coils, and quadrilateral and quadrilateral coils using a rotation matrix, and then proposes a method to calculate the mutual inductance between two coils at arbitrary attitudes (roll, pitch, and yaw). Using coil attitude simulated data of an ATEM system, we calculate the mutual inductance of transmitting coils and ground loops at different attitudes, analyze the impact of coil attitudes on mutual inductance, and compare the computational accuracy and speed of the proposed method with those of other methods using the same data. The results show that the relative error of the calculation is smaller and that the speed-up is significant compared to other methods. Moreover, the proposed method is also applicable to the mutual inductance calculation of polygonal and circular coils at arbitrary attitudes and is highly expandable.

Validation of the WIMSD4M cross-section generation code with benchmark results

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

Leal, L.C.; Deen, J.R.; Woodruff, W.L.

1995-02-01

The WIMSD4 code has been adopted for cross-section generation in support of the Reduced Enrichment for Research and Test (RERTR) program at Argonne National Laboratory (ANL). Subsequently, the code has undergone several updates, and significant improvements have been achieved. The capability of generating group-collapsed micro- or macroscopic cross sections from the ENDF/B-V library and the more recent evaluation, ENDF/B-VI, in the ISOTXS format makes the modified version of the WIMSD4 code, WIMSD4M, very attractive, not only for the RERTR program, but also for the reactor physics community. The intent of the present paper is to validate the procedure to generatemore » cross-section libraries for reactor analyses and calculations utilizing the WIMSD4M code. To do so, the results of calculations performed with group cross-section data generated with the WIMSD4M code will be compared against experimental results. These results correspond to calculations carried out with thermal reactor benchmarks of the Oak Ridge National Laboratory(ORNL) unreflected critical spheres, the TRX critical experiments, and calculations of a modified Los Alamos highly-enriched heavy-water moderated benchmark critical system. The benchmark calculations were performed with the discrete-ordinates transport code, TWODANT, using WIMSD4M cross-section data. Transport calculations using the XSDRNPM module of the SCALE code system are also included. In addition to transport calculations, diffusion calculations with the DIF3D code were also carried out, since the DIF3D code is used in the RERTR program for reactor analysis and design. For completeness, Monte Carlo results of calculations performed with the VIM and MCNP codes are also presented.« less

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

Suzuki, Akihiro; Maeda, Keiichi; Shigeyama, Toshikazu

A two-dimensional special relativistic radiation-hydrodynamics code is developed and applied to numerical simulations of supernova shock breakout in bipolar explosions of a blue supergiant. Our calculations successfully simulate the dynamical evolution of a blast wave in the star and its emergence from the surface. Results of the model with spherical energy deposition show a good agreement with previous simulations. Furthermore, we calculate several models with bipolar energy deposition and compare their results with the spherically symmetric model. The bolometric light curves of the shock breakout emission are calculated by a ray-tracing method. Our radiation-hydrodynamic models indicate that the early partmore » of the shock breakout emission can be used to probe the geometry of the blast wave produced as a result of the gravitational collapse of the iron core.« less

Corrosion phenomena in sodium-potassium coolant resulting from solute interaction in multicomponent solution

NASA Astrophysics Data System (ADS)

Krasin, V. P.; Soyustova, S. I.

2018-03-01

The solubility of Fe, Cr, Ni, V, Mn and Mo in sodium-potassium melt has been calculated using the mathematical framework of pseudo-regular solution model. The calculation results are compared with available published experimental data on mass transfer of components of austenitic stainless steel in sodium-potassium loop under non-isothermal conditions. It is shown that the parameters of pair interaction of oxygen with transition metal can be used to predict the corrosion behavior of structural materials in sodium-potassium melt in the presence of oxygen impurity. The results of calculation of threshold concentration of oxygen of ternary oxide formation of sodium with transitional metals (Fe, Cr, Ni, V, Mn, Mo) are given in conditions when pure solid metal comes in contact with sodium-potassium melt.

Conformational analysis of cellobiose by electronic structure theories.

PubMed

French, Alfred D; Johnson, Glenn P; Cramer, Christopher J; Csonka, Gábor I

2012-03-01

Adiabatic Φ/ψ maps for cellobiose were prepared with B3LYP density functional theory. A mixed basis set was used for minimization, followed with 6-31+G(d) single-point calculations, with and without SMD continuum solvation. Different arrangements of the exocyclic groups (38 starting geometries) were considered for each Φ/ψ point. The vacuum calculations agreed with earlier computational and experimental results on the preferred gas phase conformation (anti-Φ(H), syn-ψ(H)), and the results from the solvated calculations were consistent with the (syn Φ(H)/ψ(H) conformations from condensed phases (crystals or solutions). Results from related studies were compared, and there is substantial dependence on the solvation model as well as arrangements of exocyclic groups. New stabilizing interactions were revealed by Atoms-In-Molecules theory. Published by Elsevier Ltd.

Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC

PubMed Central

2017-01-01

We have calculated the excess free energy of mixing of 1053 binary mixtures with the OPLS-AA force field using two different methods: thermodynamic integration (TI) of molecular dynamics simulations and the Pair Configuration to Molecular Activity Coefficient (PAC-MAC) method. PAC-MAC is a force field based quasi-chemical method for predicting miscibility properties of various binary mixtures. The TI calculations yield a root mean squared error (RMSE) compared to experimental data of 0.132 kBT (0.37 kJ/mol). PAC-MAC shows a RMSE of 0.151 kBT with a calculation speed being potentially 1.0 × 104 times greater than TI. OPLS-AA force field parameters are optimized using PAC-MAC based on vapor–liquid equilibrium data, instead of enthalpies of vaporization or densities. The RMSE of PAC-MAC is reduced to 0.099 kBT by optimizing 50 force field parameters. The resulting OPLS-PM force field has a comparable accuracy as the OPLS-AA force field in the calculation of mixing free energies using TI. PMID:28418655

A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)

DOE PAGES

Baudin, Pablo; Bykov, Dmytro; Liakh, Dmitry I.; ...

2017-02-22

Here, the recently developed Local Framework for calculating Excitation energies (LoFEx) is extended to the coupled cluster singles and doubles (CCSD) model. In the new scheme, a standard CCSD excitation energy calculation is carried out within a reduced excitation orbital space (XOS), which is composed of localised molecular orbitals and natural transition orbitals determined from time-dependent Hartree–Fock theory. The presented algorithm uses a series of reduced second-order approximate coupled cluster singles and doubles (CC2) calculations to optimise the XOS in a black-box manner. This ensures that the requested CCSD excitation energies have been determined to a predefined accuracy compared tomore » a conventional CCSD calculation. We present numerical LoFEx-CCSD results for a set of medium-sized organic molecules, which illustrate the black-box nature of the approach and the computational savings obtained for transitions that are local compared to the size of the molecule. In fact, for such local transitions, the LoFEx-CCSD scheme can be applied to molecular systems where a conventional CCSD implementation is intractable.« less

Linking Chemical Electron–Proton Transfer to Proton Pumping in Cytochrome c Oxidase: Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron–Copper Dinuclear Complex

PubMed Central

2015-01-01

After a summary of the problem of coupling electron and proton transfer to proton pumping in cytochrome c oxidase, we present the results of our earlier and recent density functional theory calculations for the dinuclear Fe-a3–CuB reaction center in this enzyme. A specific catalytic reaction wheel diagram is constructed from the calculations, based on the structures and relative energies of the intermediate states of the reaction cycle. A larger family of tautomers/protonation states is generated compared to our earlier work, and a new lowest-energy pathway is proposed. The entire reaction cycle is calculated for the new smaller model (about 185–190 atoms), and two selected arcs of the wheel are chosen for calculations using a larger model (about 205 atoms). We compare the structural and redox energetics and protonation calculations with available experimental data. The reaction cycle map that we have built is positioned for further improvement and testing against experiment. PMID:24960612

Thermal Cyclotron Absorption Coefficients. II. Opacities in the Stokes Formalism

NASA Astrophysics Data System (ADS)

Vaeth, H. M.; Chanmugam, G.

1995-05-01

We extend the discussion of the calculation of the cyclotron opacities α± of the ordinary and extraordinary mode (Chanmugam et al.) to the opacities κ, q, υ in the Stokes formalism. We derive formulae with which a can be calculated from κ, q, υ. We are hence able to compare our calculations of the opacities, which are based on the single-particle method, with results obtained with the dielectric tensor method of Tam or. Excellent agreement is achieved. We present extensive tables of the opacities in the Stokes formalism for frequencies up to 25ωc, where ωc is the cyclotron frequency, and temperatures kT = 5, 10,20, 30,40, and 50 keV. Furthermore, we derive approximate formulae with which κ, q, υ can be calculated from α± and hence use the Robinson & Melrose analytic formulae for α± in order to calculate the opacities in the Stokes formalism. We compare these opacities to accurate numerical opacities and find that the analytic formulae can reproduce the qualitative behavior of the opacities in the regions where the harmonic structure is unimportant.

Calculations of Reflected and Transmitted Radiance for Earth's Atmosphere.

PubMed

Plass, G N; Kattawar, G W

1968-06-01

The reflected and transmitted radiance of the earth's atmosphere is calculated by Monte Carlo techniques. The exact scattering function for the aerosols is used as calculated from the Mie theory. The aerosol vs height distributions proposed by Elterman and by Kondratiev et al. are compared. The Rayleigh and aerosol scattering events are included in the calculation, as well as the ozone absorption, where appropriate. Results are given at wavelengths of 0.27 micro, 0.3 micro, 0.4 micro, 0.7 micro, and 1.67 micro. The mean optical paths of the reflected and transmitted photons, the flux at the lower boundary, and the planetary albedo are tabulated.

Methanol in its own gravy. A PCM study for simulation of vibrational spectra.

PubMed

Billes, Ferenc; Mohammed-Ziegler, Ildikó; Mikosch, Hans

2011-05-07

For studying both hydrogen bond and dipole-dipole interactions between methanol molecules (self-association) the geometry of clusters of increasing numbers of methanol molecules (n = 1,2,3) were optimized and also their vibrational frequencies were calculated with quantum chemical methods. Beside these B3LYP/6-311G** calculations, PCM calculations were also done for all systems with PCM at the same quantum chemical method and basis set, for considering the effect of the liquid continuum on the cluster properties. Comparing the results, the measured and calculated infrared spectra are in good accordance. This journal is © the Owner Societies 2011

Theoretical study on the dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides

NASA Astrophysics Data System (ADS)

Cheng, Li; Shen, Zuochun; Lu, Jianye; Gao, Huide; Lü, Zhiwei

2005-11-01

Dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides, CF 3I, C 2F 5I, and i-C 3F 7I are calculated accurately with B3LYP, MP n ( n = 2-4), QCISD, QCISD(T), CCSD, and CCSD(T) methods. Calculations are performed by using large-core correlation-consistent pseudopotential basis set (SDB-aug-cc-pVTZ) for iodine atom. In all energy calculations, the zero point vibration energy is corrected. And the basis set superposition error is corrected by counterpoise method in the calculation of dissociation energy. Theoretical results are compared with the experimental values.

Ab initio calculations of the photoionization of diatomic molecules

NASA Astrophysics Data System (ADS)

Lefebvre-Brion, Helene; Raşeev, Georges

2003-01-01

A review is presented of the calculation of photoionization spectra, particularly in the spectral range where electron autoionization of diatomic molecules takes place. In addition to some interesting results obtained over years that compare favourably with experiment, the emphasis here is put on the relation between the methods developed for the calculation of observables associated with the continuum energy spectrum of the electrons and the Alchemy system of programs. This system of programs serves as a basis for initial and intermediate calculations. The examples presented show that diatomic molecules not only in gas phase but also oriented in space or physisorbed at surfaces may be studied readily.

Understanding the photoluminescence characteristics of Eu{sup 3+}-doped double-perovskite by electronic structure calculation

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

Ghosh, Binita; Halder, Saswata; Sinha, T. P.

2016-05-23

Europium-doped luminescent barium samarium tantalum oxide Ba{sub 2}SmTaO{sub 6} (BST) has been investigated by first-principles calculation, and the crystal structure, electronic structure, and optical properties of pure BST and Eu-doped BST have been examined and compared. Based on the calculated results, the luminescence properties and mechanism of Eu-doped BST has been discussed. In the case of Eu-doped BST, there is an impurity energy band at the Fermi level, which is formed by seven spin up energy levels of Eu and act as the luminescent centre, which is evident from the band structure calculations.

Implementation of structural response sensitivity calculations in a large-scale finite-element analysis system

NASA Technical Reports Server (NTRS)

Giles, G. L.; Rogers, J. L., Jr.

1982-01-01

The methodology used to implement structural sensitivity calculations into a major, general-purpose finite-element analysis system (SPAR) is described. This implementation includes a generalized method for specifying element cross-sectional dimensions as design variables that can be used in analytically calculating derivatives of output quantities from static stress, vibration, and buckling analyses for both membrane and bending elements. Limited sample results for static displacements and stresses are presented to indicate the advantages of analytically calculating response derivatives compared to finite difference methods. Continuing developments to implement these procedures into an enhanced version of SPAR are also discussed.

Analysis of a boron-carbide-drum-controlled critical reactor experiment

NASA Technical Reports Server (NTRS)

Mayo, W. T.

1972-01-01

In order to validate methods and cross sections used in the neutronic design of compact fast-spectrum reactors for generating electric power in space, an analysis of a boron-carbide-drum-controlled critical reactor was made. For this reactor the transport analysis gave generally satisfactory results. The calculated multiplication factor for the most detailed calculation was only 0.7-percent Delta k too high. Calculated reactivity worth of the control drums was $11.61 compared to measurements of $11.58 by the inverse kinetics methods and $11.98 by the inverse counting method. Calculated radial and axial power distributions were in good agreement with experiment.

The first principles study of elastic and thermodynamic properties of ZnSe

NASA Astrophysics Data System (ADS)

Khatta, Swati; Kaur, Veerpal; Tripathi, S. K.; Prakash, Satya

2018-05-01

The elastic and thermodynamic properties of ZnSe are investigated using thermo_pw package implemented in Quantum espresso code within the framework of density functional theory. The pseudopotential method within the local density approximation is used for the exchange-correlation potential. The physical parameters of ZnSe bulk modulus and shear modulus, anisotropy factor, Young's modulus, Poisson's ratio, Pugh's ratio and Frantsevich's ratio are calculated. The sound velocity and Debye temperature are obtained from elastic constant calculations. The Helmholtz free energy and internal energy of ZnSe are also calculated. The results are compared with available theoretical calculations and experimental data.

Predicting elastic properties of β-HMX from first-principles calculations.

PubMed

Peng, Qing; Rahul; Wang, Guangyu; Liu, Gui-Rong; Grimme, Stefan; De, Suvranu

2015-05-07

We investigate the performance of van der Waals (vdW) functions in predicting the elastic constants of β cyclotetramethylene tetranitramine (HMX) energetic molecular crystals using density functional theory (DFT) calculations. We confirm that the accuracy of the elastic constants is significantly improved using the vdW corrections with environment-dependent C6 together with PBE and revised PBE exchange-correlation functionals. The elastic constants obtained using PBE-D3(0) calculations yield the most accurate mechanical response of β-HMX when compared with experimental stress-strain data. Our results suggest that PBE-D3 calculations are reliable in predicting the elastic constants of this material.

The static hard-loop gluon propagator to all orders in anisotropy

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

Nopoush, Mohammad; Guo, Yun; Strickland, Michael

We calculate the (semi-)static hard-loop self-energy and propagator using the Keldysh formalism in a momentum-space anisotropic quark-gluon plasma. The static retarded, advanced, and Feynman (symmetric) self-energies and propagators are calculated to all orders in the momentum-space anisotropy parameter ξ. For the retarded and advanced self-energies/propagators, we present a concise derivation and comparison with previouslyobtained results and extend the calculation of the self-energies to next-to-leading order in the gluon energy, ω. For the Feynman self-energy/propagator, we present new results which are accurate to all orders in ξ. We compare our exact results with prior expressions for the Feynman self-energy/propagator which weremore » obtained using Taylor-expansions around an isotropic state. Here, we show that, unlike the Taylor-expanded results, the all-orders expression for the Feynman propagator is free from infrared singularities. Finally, we discuss the application of our results to the calculation of the imaginary-part of the heavy-quark potential in an anisotropic quark-gluon plasma.« less

The static hard-loop gluon propagator to all orders in anisotropy

DOE PAGES

Nopoush, Mohammad; Guo, Yun; Strickland, Michael

2017-09-15

We calculate the (semi-)static hard-loop self-energy and propagator using the Keldysh formalism in a momentum-space anisotropic quark-gluon plasma. The static retarded, advanced, and Feynman (symmetric) self-energies and propagators are calculated to all orders in the momentum-space anisotropy parameter ξ. For the retarded and advanced self-energies/propagators, we present a concise derivation and comparison with previouslyobtained results and extend the calculation of the self-energies to next-to-leading order in the gluon energy, ω. For the Feynman self-energy/propagator, we present new results which are accurate to all orders in ξ. We compare our exact results with prior expressions for the Feynman self-energy/propagator which weremore » obtained using Taylor-expansions around an isotropic state. Here, we show that, unlike the Taylor-expanded results, the all-orders expression for the Feynman propagator is free from infrared singularities. Finally, we discuss the application of our results to the calculation of the imaginary-part of the heavy-quark potential in an anisotropic quark-gluon plasma.« less

Travel Time to Hospital for Childbirth: Comparing Calculated Versus Reported Travel Times in France.

PubMed

Pilkington, Hugo; Prunet, Caroline; Blondel, Béatrice; Charreire, Hélène; Combier, Evelyne; Le Vaillant, Marc; Amat-Roze, Jeanne-Marie; Zeitlin, Jennifer

2018-01-01

Objectives Timely access to health care is critical in obstetrics. Yet obtaining reliable estimates of travel times to hospital for childbirth poses methodological challenges. We compared two measures of travel time, self-reported and calculated, to assess concordance and to identify determinants of long travel time to hospital for childbirth. Methods Data came from the 2010 French National Perinatal Survey, a national representative sample of births (N = 14 681). We compared both travel time measures by maternal, maternity unit and geographic characteristics in rural, peri-urban and urban areas. Logistic regression models were used to study factors associated with reported and calculated times ≥30 min. Cohen's kappa coefficients were also calculated to estimate the agreement between reported and calculated times according to women's characteristics. Results In urban areas, the proportion of women with travel times ≥30 min was higher when reported rather than calculated times were used (11.0 vs. 3.6%). Longer reported times were associated with non-French nationality [adjusted odds ratio (aOR) 1.3 (95% CI 1.0-1.7)] and inadequate prenatal care [aOR 1.5 (95% CI 1.2-2.0)], but not for calculated times. Concordance between the two measures was higher in peri-urban and rural areas (52.4 vs. 52.3% for rural areas). Delivery in a specialised level 2 or 3 maternity unit was a principal determinant of long reported and measured times in peri-urban and rural areas. Conclusions for Practice The level of agreement between reported and calculated times varies according to geographic context. Poor measurement of travel time in urban areas may mask problems in accessibility.

Verification and validation of RADMODL Version 1.0

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

Kimball, K.D.

1993-03-01

RADMODL is a system of linked computer codes designed to calculate the radiation environment following an accident in which nuclear materials are released. The RADMODL code and the corresponding Verification and Validation (V&V) calculations (Appendix A), were developed for Westinghouse Savannah River Company (WSRC) by EGS Corporation (EGS). Each module of RADMODL is an independent code and was verified separately. The full system was validated by comparing the output of the various modules with the corresponding output of a previously verified version of the modules. The results of the verification and validation tests show that RADMODL correctly calculates the transportmore » of radionuclides and radiation doses. As a result of this verification and validation effort, RADMODL Version 1.0 is certified for use in calculating the radiation environment following an accident.« less

FLUKA simulation of TEPC response to cosmic radiation.

PubMed

Beck, P; Ferrari, A; Pelliccioni, M; Rollet, S; Villari, R

2005-01-01

The aircrew exposure to cosmic radiation can be assessed by calculation with codes validated by measurements. However, the relationship between doses in the free atmosphere, as calculated by the codes and from results of measurements performed within the aircraft, is still unclear. The response of a tissue-equivalent proportional counter (TEPC) has already been simulated successfully by the Monte Carlo transport code FLUKA. Absorbed dose rate and ambient dose equivalent rate distributions as functions of lineal energy have been simulated for several reference sources and mixed radiation fields. The agreement between simulation and measurements has been well demonstrated. In order to evaluate the influence of aircraft structures on aircrew exposure assessment, the response of TEPC in the free atmosphere and on-board is now simulated. The calculated results are discussed and compared with other calculations and measurements.

Effects of wing flexibility and variable air lift upon wing bending moment during landing impacts of a small seaplane

NASA Technical Reports Server (NTRS)

Merten, Kenneth F; Beck, Edgar B

1951-01-01

A smooth-water-landing investigation was conducted with a small seaplane to obtain experimental wing-bending-moment time histories together with time histories of the various parameters necessary for the prediction of wing bending moments during hydrodynamic forcing functions. The experimental results were compared with calculated results which include inertia-load effects and the effects of air-load variation during impact. The responses of the fundamental mode were calculated with the use of the measured hydrodynamic forcing functions. From these responses, the wing bending moments due to the hydrodynamic load were calculated according to the procedure given in R.M. No. 2221. The comparison of the time histories of the experimental and calculated wing bending moments showed good agreement both in phase relationship of the oscillations and in numerical values.

A new method for calculating ecological flow: Distribution flow method

NASA Astrophysics Data System (ADS)

Tan, Guangming; Yi, Ran; Chang, Jianbo; Shu, Caiwen; Yin, Zhi; Han, Shasha; Feng, Zhiyong; Lyu, Yiwei

2018-04-01

A distribution flow method (DFM) and its ecological flow index and evaluation grade standard are proposed to study the ecological flow of rivers based on broadening kernel density estimation. The proposed DFM and its ecological flow index and evaluation grade standard are applied into the calculation of ecological flow in the middle reaches of the Yangtze River and compared with traditional calculation method of hydrological ecological flow, method of flow evaluation, and calculation result of fish ecological flow. Results show that the DFM considers the intra- and inter-annual variations in natural runoff, thereby reducing the influence of extreme flow and uneven flow distributions during the year. This method also satisfies the actual runoff demand of river ecosystems, demonstrates superiority over the traditional hydrological methods, and shows a high space-time applicability and application value.

Calculation and experimental validation of spectral properties of microsize grains surrounded by nanoparticles.

PubMed

Yu, Haitong; Liu, Dong; Duan, Yuanyuan; Wang, Xiaodong

2014-04-07

Opacified aerogels are particulate thermal insulating materials in which micrometric opacifier mineral grains are surrounded by silica aerogel nanoparticles. A geometric model was developed to characterize the spectral properties of such microsize grains surrounded by much smaller particles. The model represents the material's microstructure with the spherical opacifier's spectral properties calculated using the multi-sphere T-matrix (MSTM) algorithm. The results are validated by comparing the measured reflectance of an opacified aerogel slab against the value predicted using the discrete ordinate method (DOM) based on calculated optical properties. The results suggest that the large particles embedded in the nanoparticle matrices show different scattering and absorption properties from the single scattering condition and that the MSTM and DOM algorithms are both useful for calculating the spectral and radiative properties of this particulate system.

Numerical Calculation of Internal Human Body Resistances at Power Frequency, and Comparison of them with Experimental Ones

NASA Astrophysics Data System (ADS)

Tarao, Hiroo; Hayashi, Noriyuki; Hamamoto, Isao; Isaka, Katsuo

A numerical method, which is newly developed here, is used in order to calculate internal body resistances in a voxelized biological model. By using this method, the internal resistances of an anatomical human model were calculated for the two current paths: 1400 Ω for a hand to foot, and 1500 Ω for a hand to hand. They are compared with experimental ones (500 ∼ 600 Ω for the hand to foot and 500 ∼ 700 Ω for the hand to hand), resulting in the conclusion that the numerical values of the internal resistance are twice or three times higher than the experimental ones. While there is the discrepancy between the calculated and measured results in the absolute values, the profiles of their relative values along the current paths showed good agreement. This implies that the factors such as the anisotropy of muscle conductivity and the difference between in vivo and in vitro conductivities need to be considered. In fact, in consideration of those factors, the calculated results approached the experimental ones.

Crossover And MTF Characteristics Of A Tabular-Grain X-Ray Film

NASA Astrophysics Data System (ADS)

Huff, K. E.; Wagner, P. W.

1984-08-01

An orthochromatic x-ray film made with tabular silver halide grains has a significantly higher MTF when exposed with green-emitting intensifying screens than do conventional films with similar sensitometric properties. The primary reason for the improved MTF is a decrease in the amount of crossover exposure, i.e., exposure by light that has crossed the support one or more times. Two well-established sensitometric procedures for measuring crossover have been compared. One produces results accurate enough for calculations of MTF relationships. Calculated MTF relationships for tabulargrain and conventional films are compared with measured values.

[Numerical simulation of flow fields through porous windbreak in shrubby zone].

PubMed

Wang, Yuan; Zhou, Junli; Xu, Zhong

2003-03-01

By treating the windbreak and shrub with the parameters in a equation, the flow fields through porous windbreak with and without shrub were calculated. The changes in relative wind velocity in horizontal direction, velocity profile and turbulent energy of the section were compared. It is concluded that shrub was very important in windbreak system, which could decrease the wind velocity in front of or some distance in the leeward of the windbreak. The calculated numerical results were compared with the data from wind-tunnel experiment where the influence of shrub on flow field was analyzed.

Experimental investigation of yawing-rolling coupling effects on unsteady aerodynamic characteristics of an aircraft

NASA Astrophysics Data System (ADS)

Shen, Lin; Huang, Da; Wu, Genxing

2018-05-01

In this paper, an aircraft model was tested in the wind tunnel with different degrees of yaw-roll coupling at different angles of attack. The dynamic increments of yawing and rolling moments are compared to study the coupling effects on damping characteristics. The characteristic time constants are calculated to study the changes of flow field structure related to coupling ratios. The damping characteristics and time lag effects of aerodynamic loads calculated by dynamic derivative method are also compared with experimental results to estimate the applicability of linear superposition principle at large angles of attack.

Theory of passive proton conductance in lipid bilayers.

PubMed

Nagle, J F

1987-10-01

The large permeability of lipid bilayers to protons compared to other small ions calls for a special proton transport mechanism. At the present time, only mechanisms involving transient hydrogen-bonded chains of water can account for the experimental result that the conductance is nearly independent of pH. Three models involving transient hydrogen-bonded chains are discussed, including an outline of the kinetic calculations that lead to predictions of current versus voltage drop and current versus pH differences. These calculations can be compared to experiment to determine which, if any, of these models pertains to lipid bilayers.

Structure of Sphingomyelin Bilayers: A Simulation Study

PubMed Central

Chiu, S. W.; Vasudevan, S.; Jakobsson, Eric; Mashl, R. Jay; Scott, H. Larry

2003-01-01

We have carried out a molecular dynamics simulation of a hydrated 18:0 sphingomyelin lipid bilayer. The bilayer contained 1600 sphingomyelin (SM) molecules, and 50,592 water molecules. After construction and initial equilibration, the simulation was run for 3.8 ns at a constant temperature of 50°C and a constant pressure of 1 atm. We present properties of the bilayer calculated from the simulation, and compare with experimental data and with properties of dipalmitoyl phosphatidylcholine (DPPC) bilayers. The SM bilayers are significantly more ordered and compact than DPPC bilayers at the same temperature. SM bilayers also exhibit significant intramolecular hydrogen bonding between phosphate ester oxygen and hydroxyl hydrogen atoms. This results in a decreased hydration in the polar region of the SM bilayer compared with DPPC. Since our simulation system is very large we have calculated the power spectrum of bilayer undulation and peristaltic modes, and we compare these data with similar calculations for DPPC bilayers. We find that the SM bilayer has significantly larger bending modulus and area compressibility compared to DPPC. PMID:14645055

Two-Dimensional Computational Fluid Dynamics and Conduction Simulations of Heat Transfer in Horizontal Window Frames with Internal Cavities

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

Gustavsen, Arlid; Kohler, Christian; Dalehaug, Arvid

2008-12-01

This paper assesses the accuracy of the simplified frame cavity conduction/convection and radiation models presented in ISO 15099 and used in software for rating and labeling window products. Temperatures and U-factors for typical horizontal window frames with internal cavities are compared; results from Computational Fluid Dynamics (CFD) simulations with detailed radiation modeling are used as a reference. Four different frames were studied. Two were made of polyvinyl chloride (PVC) and two of aluminum. For each frame, six different simulations were performed, two with a CFD code and four with a building-component thermal-simulation tool using the Finite Element Method (FEM). Thismore » FEM tool addresses convection using correlations from ISO 15099; it addressed radiation with either correlations from ISO 15099 or with a detailed, view-factor-based radiation model. Calculations were performed using the CFD code with and without fluid flow in the window frame cavities; the calculations without fluid flow were performed to verify that the CFD code and the building-component thermal-simulation tool produced consistent results. With the FEM-code, the practice of subdividing small frame cavities was examined, in some cases not subdividing, in some cases subdividing cavities with interconnections smaller than five millimeters (mm) (ISO 15099) and in some cases subdividing cavities with interconnections smaller than seven mm (a breakpoint that has been suggested in other studies). For the various frames, the calculated U-factors were found to be quite comparable (the maximum difference between the reference CFD simulation and the other simulations was found to be 13.2 percent). A maximum difference of 8.5 percent was found between the CFD simulation and the FEM simulation using ISO 15099 procedures. The ISO 15099 correlation works best for frames with high U-factors. For more efficient frames, the relative differences among various simulations are larger. Temperature was also compared, at selected locations on the frames. Small differences was found in the results from model to model. Finally, the effectiveness of the ISO cavity radiation algorithms was examined by comparing results from these algorithms to detailed radiation calculations (from both programs). Our results suggest that improvements in cavity heat transfer calculations can be obtained by using detailed radiation modeling (i.e. view-factor or ray-tracing models), and that incorporation of these strategies may be more important for improving the accuracy of results than the use of CFD modeling for horizontal cavities.« less

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

Moura, Eduardo S., E-mail: emoura@wisc.edu; Micka, John A.; Hammer, Cliff G.

Purpose: This work presents the development of a phantom to verify the treatment planning system (TPS) algorithms used for high-dose-rate (HDR) brachytherapy. It is designed to measure the relative dose in a heterogeneous media. The experimental details used, simulation methods, and comparisons with a commercial TPS are also provided. Methods: To simulate heterogeneous conditions, four materials were used: Virtual Water™ (VM), BR50/50™, cork, and aluminum. The materials were arranged in 11 heterogeneity configurations. Three dosimeters were used to measure the relative response from a HDR {sup 192}Ir source: TLD-100™, Gafchromic{sup ®} EBT3 film, and an Exradin™ A1SL ionization chamber. Tomore » compare the results from the experimental measurements, the various configurations were modeled in the PENELOPE/penEasy Monte Carlo code. Images of each setup geometry were acquired from a CT scanner and imported into BrachyVision™ TPS software, which includes a grid-based Boltzmann solver Acuros™. The results of the measurements performed in the heterogeneous setups were normalized to the dose values measured in the homogeneous Virtual Water™ setup and the respective differences due to the heterogeneities were considered. Additionally, dose values calculated based on the American Association of Physicists in Medicine-Task Group 43 formalism were compared to dose values calculated with the Acuros™ algorithm in the phantom. Calculated doses were compared at the same points, where measurements have been performed. Results: Differences in the relative response as high as 11.5% were found from the homogeneous setup when the heterogeneous materials were inserted into the experimental phantom. The aluminum and cork materials produced larger differences than the plastic materials, with the BR50/50™ material producing results similar to the Virtual Water™ results. Our experimental methods agree with the PENELOPE/penEasy simulations for most setups and dosimeters. The TPS relative differences with the Acuros™ algorithm were similar in both experimental and simulated setups. The discrepancy between the BrachyVision™, Acuros™, and TG-43 dose responses in the phantom described by this work exceeded 12% for certain setups. Conclusions: The results derived from the phantom measurements show good agreement with the simulations and TPS calculations, using Acuros™ algorithm. Differences in the dose responses were evident in the experimental results when heterogeneous materials were introduced. These measurements prove the usefulness of the heterogeneous phantom for verification of HDR treatment planning systems based on model-based dose calculation algorithms.« less

Assessing the Clinical Impact of Approximations in Analytical Dose Calculations for Proton Therapy

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

Schuemann, Jan, E-mail: jschuemann@mgh.harvard.edu; Giantsoudi, Drosoula; Grassberger, Clemens

2015-08-01

Purpose: To assess the impact of approximations in current analytical dose calculation methods (ADCs) on tumor control probability (TCP) in proton therapy. Methods: Dose distributions planned with ADC were compared with delivered dose distributions as determined by Monte Carlo simulations. A total of 50 patients were investigated in this analysis with 10 patients per site for 5 treatment sites (head and neck, lung, breast, prostate, liver). Differences were evaluated using dosimetric indices based on a dose-volume histogram analysis, a γ-index analysis, and estimations of TCP. Results: We found that ADC overestimated the target doses on average by 1% to 2%more » for all patients considered. The mean dose, D95, D50, and D02 (the dose value covering 95%, 50% and 2% of the target volume, respectively) were predicted within 5% of the delivered dose. The γ-index passing rate for target volumes was above 96% for a 3%/3 mm criterion. Differences in TCP were up to 2%, 2.5%, 6%, 6.5%, and 11% for liver and breast, prostate, head and neck, and lung patients, respectively. Differences in normal tissue complication probabilities for bladder and anterior rectum of prostate patients were less than 3%. Conclusion: Our results indicate that current dose calculation algorithms lead to underdosage of the target by as much as 5%, resulting in differences in TCP of up to 11%. To ensure full target coverage, advanced dose calculation methods like Monte Carlo simulations may be necessary in proton therapy. Monte Carlo simulations may also be required to avoid biases resulting from systematic discrepancies in calculated dose distributions for clinical trials comparing proton therapy with conventional radiation therapy.« less

Blood pressure monitor with a position sensor for wrist placement to eliminate hydrostatic pressure effect on blood pressure measurement.

PubMed

Sato, Hironori; Koshimizu, Hiroshi; Yamashita, Shingo; Ogura, Toshihiko

2013-01-01

Accurate measurement of blood pressure at wrist requires the heart and wrist to be kept at the same level to avoid the effects of hydrostatic pressure. Although a blood pressure monitor with a position sensor that guides appropriate forearm angle without use of a chair and desk has already been proposed, a similar functioning device for measuring upper arm blood pressure with a chair and desk is needed. In this study, a calculation model was first used to explore design of such a system. The findings were then implemented into design of a new blood pressure monitor. Results of various methods were compared. The calculation model of the wrist level from arthrosis angles and interarticulars lengths was developed and considered using published anthropometric dimensions. It is compared with 33 volunteer persons' experimental results. The calculated difference of level was -4.1 to 7.9 (cm) with a fixed chair and desk. The experimental result was -3.0 to 5.5 (cm) at left wrist and -2.1 to 6.3(cm) at right wrist. The absolute difference level equals ±4.8 (mmHg) of blood pressure readings according to the calculated result. This meets the AAMI requirements for a blood pressure monitor. In the conclusion, the calculation model is able to effectively evaluate the difference between the heart and wrist level. Improving the method for maintaining wrist to heart level will improve wrist blood pressure measurement accuracy when also sitting in the chair at a desk. The leading angle of user's forearm using a position sensor is shown to work for this purpose.

A Numerical Method for Calculating the Wave Drag of a Configuration from the Second Derivative of the Area Distribution of a Series of Equivalent Bodies of Revolution

NASA Technical Reports Server (NTRS)

Levy, Lionel L., Jr.; Yoshikawa, Kenneth K.

1959-01-01

A method based on linearized and slender-body theories, which is easily adapted to electronic-machine computing equipment, is developed for calculating the zero-lift wave drag of single- and multiple-component configurations from a knowledge of the second derivative of the area distribution of a series of equivalent bodies of revolution. The accuracy and computational time required of the method to calculate zero-lift wave drag is evaluated relative to another numerical method which employs the Tchebichef form of harmonic analysis of the area distribution of a series of equivalent bodies of revolution. The results of the evaluation indicate that the total zero-lift wave drag of a multiple-component configuration can generally be calculated most accurately as the sum of the zero-lift wave drag of each component alone plus the zero-lift interference wave drag between all pairs of components. The accuracy and computational time required of both methods to calculate total zero-lift wave drag at supersonic Mach numbers is comparable for airplane-type configurations. For systems of bodies of revolution both methods yield similar results with comparable accuracy; however, the present method only requires up to 60 percent of the computing time required of the harmonic-analysis method for two bodies of revolution and less time for a larger number of bodies.

Density functional study of the 13C NMR chemical shifts in small-to-medium-diameter infinite single-walled carbon nanotubes.

PubMed

Zurek, Eva; Pickard, Chris J; Walczak, Brian; Autschbach, Jochen

2006-11-02

NMR chemical shifts were calculated for semiconducting (n,0) single-walled carbon nanotubes (SWNTs) with n ranging from 7 to 17. Infinite isolated SWNTs were calculated using a gauge-including projector-augmented plane-wave (GIPAW) approach with periodic boundary conditions and density functional theory (DFT). In order to minimize intertube interactions in the GIPAW computations, an intertube distance of 8 A was chosen. For the infinite tubes, we found a chemical shift range of over 20 ppm for the systems considered here. The SWNT family with lambda = mod(n, 3) = 0 has much smaller chemical shifts compared to the other two families with lambda = 1 and lambda = 2. For all three families, the chemical shifts decrease roughly inversely proportional to the tube's diameter. The results were compared to calculations of finite capped SWNT fragments using a gauge-including atomic orbital (GIAO) basis. Direct comparison of the two types of calculations could be made if benzene was used as the internal (computational) reference. The NMR chemical shifts of finite SWNTs were found to converge very slowly, if at all, to the infinite limit, indicating that capping has a strong effect (at least for the (9,0) tubes) on the calculated properties. Our results suggest that (13)C NMR has the potential for becoming a useful tool in characterizing SWNT samples.

Calculation of unsteady airfoil loads with and without flap deflection at -90 degrees incidence

NASA Technical Reports Server (NTRS)

Stremel, Paul M.

1991-01-01

A method has been developed for calculating the viscous flow about airfoils with and without deflected flaps at -90 deg incidence. This unique method provides for the direct solution of the incompressible Navier-Stokes equations by means of a fully coupled implicit technique. The solution is calculated on a body-fitted computational mesh incorporating a staggered grid method. The vorticity is determined at the node points, and the velocity components are defined at the mesh-cell sides. The staggered-grid orientation provides for accurate representation of vorticity at the node points and for the conservation of mass at the mesh-cell centers. The method provides for the direct solution of the flow field and satisfies the conservation of mass to machine zero at each time-step. The results of the present analysis and experimental results obtained for a XV-15 airfoil are compared. The comparisons indicate that the calculated drag reduction caused by flap deflection and the calculated average surface pressure are in excellent agreement with the measured results. Comparisons of the numerical results of the present method for several airfoils demonstrate the significant influence of airfoil curvature and flap deflection on the predicted download.

Improving spot-scanning proton therapy patient specific quality assurance with HPlusQA, a second-check dose calculation engine

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

Mackin, Dennis; Li, Yupeng; Taylor, Michael B.

Purpose: The purpose of this study was to validate the use of HPlusQA, spot-scanning proton therapy (SSPT) dose calculation software developed at The University of Texas MD Anderson Cancer Center, as second-check dose calculation software for patient-specific quality assurance (PSQA). The authors also showed how HPlusQA can be used within the current PSQA framework.Methods: The authors compared the dose calculations of HPlusQA and the Eclipse treatment planning system with 106 planar dose measurements made as part of PSQA. To determine the relative performance and the degree of correlation between HPlusQA and Eclipse, the authors compared calculated with measured point doses.more » Then, to determine how well HPlusQA can predict when the comparisons between Eclipse calculations and the measured dose will exceed tolerance levels, the authors compared gamma index scores for HPlusQA versus Eclipse with those of measured doses versus Eclipse. The authors introduce the αβγ transformation as a way to more easily compare gamma scores.Results: The authors compared measured and calculated dose planes using the relative depth, z/R × 100%, where z is the depth of the measurement and R is the proton beam range. For relative depths than less than 80%, both Eclipse and HPlusQA calculations were within 2 cGy of dose measurements on average. When the relative depth was greater than 80%, the agreement between the calculations and measurements fell to 4 cGy. For relative depths less than 10%, the Eclipse and HPlusQA dose discrepancies showed a negative correlation, −0.21. Otherwise, the correlation between the dose discrepancies was positive and as large as 0.6. For the dose planes in this study, HPlusQA correctly predicted when Eclipse had and had not calculated the dose to within tolerance 92% and 79% of the time, respectively. In 4 of 106 cases, HPlusQA failed to predict when the comparison between measurement and Eclipse's calculation had exceeded the tolerance levels of 3% for dose and 3 mm for distance-to-agreement.Conclusions: The authors found HPlusQA to be reasonably effective (79%± 10%) in determining when the comparison between measured dose planes and the dose planes calculated by the Eclipse treatment planning system had exceeded the acceptable tolerance levels. When used as described in this study, HPlusQA can reduce the need for patient specific quality assurance measurements by 64%. The authors believe that the use of HPlusQA as a dose calculation second check can increase the efficiency and effectiveness of the QA process.« less

Effect of Guest Atom Composition on the Structural and Vibrational Properties of the Type II Clathrate-Based Materials AxSi136, AxGe136 and AxSn136 (A = Na, K, Rb, Cs; 0 ≤ x ≤ 24).

PubMed

Xue, Dong; Myles, Charles W; Higgins, Craig

2016-08-11

Type II clathrates are interesting due to their potential thermoelectric applications. Powdered X-ray diffraction (XRD) data and density functional calculations for Na x Si 136 found a lattice contraction as x increases for 0 < x < 8 and an expansion as x increases for x > 8. This is explained by XRD data that shows that as x increases, the Si 28 cages are filled first for x < 8 and the Si 20 cages are then filled for x > 8. Motivated by this work, here we report the results of first-principles calculations of the structural and vibrational properties of the Type II clathrate compounds A x Si 136 , A x Ge 136 , and A x Sn 136 . We present results for the variation of the lattice constants, bulk moduli, and other structural parameters with x. These are contrasted for the Si, Ge, and Sn compounds and for guests A = Na, K, Rb, and Cs. We also present calculated results of phonon dispersion relations for Na₄Si 136 , Na₄Ge 136 , and Na₄Sn 136 and we compare these for the three materials. Finally, we present calculated results for the elastic constants in Na x Si 136 , Na x Ge 136 , and Na x Sn 136 for x = 4 and 8. These are compared for the three hosts, as well as for the two compositions.

Relativistic impulse approximation analysis of unstable calcium isotopes: {sup 60-74}Ca

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

Kaki, K.

2009-06-15

Recent relativistic mean-field calculations have provided nuclear distributions of Ca isotopes whose mass numbers are 60 through 74. We calculate observables of proton elastic scattering from these unstable isotopes and discuss relations between observables and nuclear distributions of such unstable nuclei. The calculations are based on relativistic impulse approximation (RIA) at incident proton energies from 100 through 500 MeV where predictions of RIA have been shown to provide good agreement with experimental data. To validate the use of optimal factorization and first-order calculations at these energies, contributions from the Fermi motion of the target nuclei and multiple scattering are estimatedmore » and compared with results calculated without these effects.« less

Spectra and elliptic flow of thermal photons from full-overlap U+U collisions at energies available at the BNL Relativistic Heavy Ion Collider

NASA Astrophysics Data System (ADS)

Dasgupta, Pingal; Chatterjee, Rupa; Srivastava, Dinesh K.

2017-06-01

We calculate pT spectra and elliptic flow for tip-tip and body-body configurations of full-overlap uranium-uranium (U+U ) collisions by using a hydrodynamic model with smooth initial density distribution and compare the results with those obtained from Au+Au collisions at the BNL Relativistic Heavy Ion Collider (RHIC). Production of thermal photons is seen to be significantly larger for tip-tip collisions compared with body-body collisions of uranium nuclei in the region pT>1 GeV. The difference in the results for the two configurations of U+U collisions depends on the initial energy deposition which is yet to be constrained precisely from hadronic measurements. The thermal photon spectrum from body-body collisions is found to be close to the spectrum from most-central Au+Au collisions at RHIC. The elliptic-flow parameter calculated for body-body collisions is found to be large and comparable to the v2(pT) for mid-central collisions of Au nuclei. On the other hand, as expected, v2(pT) is close to zero for tip-tip collisions. The qualitative nature of the photon spectra and elliptic flow for the two different orientations of uranium nuclei is found to be independent of the initial parameters of the model calculation. We show that the photon results from fully overlapping U+U collisions are complementary to the results from Au+Au collisions at RHIC.

New regression formula for toric intraocular lens calculations.

PubMed

Abulafia, Adi; Koch, Douglas D; Wang, Li; Hill, Warren E; Assia, Ehud I; Franchina, Maria; Barrett, Graham D

2016-05-01

To evaluate and compare the accuracy of 2 toric intraocular lens (IOL) calculators with or without a new regression formula. Ein-Tal Eye Center, Tel-Aviv, Israel, and the Lions Eye Institute, Nedlands, Western Australia, Australia. Retrospective case series. A new regression formula (Abulafia-Koch) was developed to calculate the estimated total corneal astigmatism based on standard keratometry measurements. The error in the predicted residual astigmatism was calculated by the Alcon and Holladay toric IOL calculators with and without adjustments by the Abulafia-Koch formula. These results were compared with those of the Barrett toric calculator. Data from 78 eyes were evaluated to validate the Abulafia-Koch formula. The centroid errors in predicted residual astigmatism were against-the-rule with the Alcon (0.55 diopter [D]) and Holladay (0.54 D) toric calculators and decreased to 0.05 D (P < .001 [x-axis], P = .776 [y-axis]) and 0.04 D (P < .001 [x-axis], P = .726 [y-axis]) with adjustments by the Abulafia-Koch formula. The Alcon and the Holladay toric calculators had a higher proportion of eyes within ±0.50 D of the predicted residual astigmatism with the Abulafia-Koch formula (76.9% and 78.2%, respectively) than without it (both 30.8%). There were no significant differences between the results of the Abulafia-Koch-modified Alcon and the Holladay toric calculators and those of the Barrett toric calculator. Adjustment of commercial toric IOL calculators by the Abulafia-Koch formula significantly improved the prediction of postoperative astigmatic outcome. Dr. Abulafia received a speaker's fee from Haag-Streit AG. Dr. Barrett has licensed the Barrett Toric Calculator to Haag-Streit AG. Dr. Koch is a consultant to Alcon Laboratories, Inc., Abbott Medical Optics, Inc., and Revision Optics, Inc. Dr. Hill is a paid consultant to Haag-Streit AG and Alcon Laboratories, Inc. None of the other authors has a financial or proprietary interest in any material or method mentioned. Copyright © 2016 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

TU-D-209-05: Automatic Calculation of Organ and Effective Dose for CBCT and Interventional Fluoroscopic Procedures

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

Xiong, Z; Vijayan, S; Oines, A

Purpose: To compare PCXMC and EGSnrc calculated organ and effective radiation doses from cone-beam computed tomography (CBCT) and interventional fluoroscopically-guided procedures using automatic exposure-event grouping. Methods: For CBCT, we used PCXMC20Rotation.exe to automatically calculate the doses and compared the results to those calculated using EGSnrc with the Zubal patient phantom. For interventional procedures, we use the dose tracking system (DTS) which we previously developed to produce a log file of all geometry and exposure parameters for every x-ray pulse during a procedure, and the data in the log file is input into PCXMC and EGSnrc for dose calculation. A MATLABmore » program reads data from the log files and groups similar exposures to reduce calculation time. The definition files are then automatically generated in the format used by PCXMC and EGSnrc. Processing is done at the end of the procedure after all exposures are completed. Results: For the Toshiba Infinix CBCT LCI-Middle-Abdominal protocol, most organ doses calculated with PCXMC20Rotation closely matched those calculated with EGSnrc. The effective doses were 33.77 mSv with PCXMC20Rotation and 32.46 mSv with EGSnrc. For a simulated interventional cardiac procedure, similar close agreement in organ dose was obtained between the two codes; the effective doses were 12.02 mSv with PCXMC and 11.35 mSv with EGSnrc. The calculations can be completed on a PC without manual intervention in less than 15 minutes with PCXMC and in about 10 hours with EGSnrc, depending on the level of data grouping and accuracy desired. Conclusion: Effective dose and most organ doses in CBCT and interventional radiology calculated by PCXMC closely match those calculated by EGSnrc. Data grouping, which can be done automatically, makes the calculation time with PCXMC on a standard PC acceptable. This capability expands the dose information that can be provided by the DTS. Partial support from NIH Grant R01-EB002873 and Toshiba Medical Systems Corp.« less

Vibrational excitation of water by electron impact

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

Khakoo, M. A.; Winstead, C.; McKoy, V.

2009-05-15

Experimental and calculated differential cross sections (DCSs) for electron-impact excitation of the (010) bending mode and unresolved (100) symmetric and (001) antisymmetric stretching modes of water are presented. Measurements are reported at incident energies of 1-100 eV and scattering angles of 10 deg. - 130 deg. and are normalized to the elastic-scattering DCSs for water determined earlier by our group. The calculated cross sections are obtained in the adiabatic approximation from fixed-nuclei, electronically elastic scattering calculations using the Schwinger multichannel method. The present results are compared to available experimental and theoretical data.

Calculating far-field radiated sound pressure levels from NASTRAN output

NASA Technical Reports Server (NTRS)

Lipman, R. R.

1986-01-01

FAFRAP is a computer program which calculates far field radiated sound pressure levels from quantities computed by a NASTRAN direct frequency response analysis of an arbitrarily shaped structure. Fluid loading on the structure can be computed directly by NASTRAN or an added-mass approximation to fluid loading on the structure can be used. Output from FAFRAP includes tables of radiated sound pressure levels and several types of graphic output. FAFRAP results for monopole and dipole sources compare closely with an explicit calculation of the radiated sound pressure level for those sources.

Finite element validation of stress intensity factor calculation models for thru-thickness and thumb-nail cracks in double edge notch specimens

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

Beres, W.; Koul, A.K.

1994-09-01

Stress intensity factors for thru-thickness and thumb-nail cracks in the double edge notch specimens, containing two different notch radius (R) to specimen width (W) ratios (R/W = 1/8 and 1/16), are calculated through finite element analysis. The finite element results are compared with predictions based on existing empirical models for SIF calculations. The effects of a change in R/W ratio on SIF of thru-thickness and thumb-nail cracks are also discussed. 34 refs.

Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory

DOE PAGES

Schlesinger, Daniel; Sellberg, Jonas A.; Nilsson, Anders; ...

2016-03-22

In the present study, we investigate the process of evaporative cooling of nanometer-sized droplets in vacuum using molecular dynamics simulations with the TIP4P/2005 water model. The results are compared to the temperature evolution calculated from the Knudsen theory of evaporation which is derived from kinetic gas theory. The calculated and simulation results are found to be in very good agreement for an evaporation coefficient equal to unity. Lastly, our results are of interest to experiments utilizing droplet dispensers as well as to cloud micro-physics.

Towards nonaxisymmetry; initial results using the Flux Coordinate Independent method in BOUT++

NASA Astrophysics Data System (ADS)

Shanahan, B. W.; Hill, P.; Dudson, B. D.

2016-11-01

Fluid simulation of stellarator edge transport is difficult due to the complexities of mesh generation; the stochastic edge and strong nonaxisymmetry inhibit the use of field aligned coordinate systems. The recent implementation of the Flux Coordinate Independent method for calculating parallel derivatives in BOUT++ has allowed for more complex geometries. Here we present initial results of nonaxisymmetric diffusion modelling as a step towards stellarator turbulence modelling. We then present initial (non-turbulent) transport modelling using the FCI method and compare the results with analytical calculations. The prospects for future stellarator transport and turbulence modelling are discussed.

Determination of polar stratospheric cloud particle refractive indices by use of in situ optical measurements and T-matrix calculations.

PubMed

Scarchilli, Claudio; Adriani, Alberto; Cairo, Francesco; Di Donfrancesco, Guido; Buontempo, Carlo; Snels, Marcel; Moriconi, Maria Luisa; Deshler, Terry; Larsen, Niels; Luo, Beiping; Mauersberger, Konrad; Ovarlez, Joelle; Rosen, Jim; Schreiner, Jochen

2005-06-01

A new algorithm to infer structural parameters such as refractive index and asphericity of cloud particles has been developed by use of in situ observations taken by a laser backscattersonde and an optical particle counter during balloon stratospheric flights. All three main particles, liquid, ice, and a no-ice solid (NAT, nitric acid trihydrate) of polar stratospheric clouds, were observed during two winter flights performed from Kiruna, Sweden. The technique is based on use of the T-matrix code developed for aspherical particles to calculate the backscattering coefficient and particle depolarizing properties on the basis of size distribution and concentration measurements. The results of the calculations are compared with observations to estimated refractive indices and particle asphericity. The method has also been used in cases when the liquid and solid phases coexist with comparable influence on the optical behavior of the cloud to estimate refractive indices. The main results prove that the index of refraction for NAT particles is in the range of 1.37-1.45 at 532 nm. Such particles would be slightly prolate spheroids. The calculated refractive indices for liquid and ice particles are 1.51-1.55 and 1.31-1.33, respectively. The results for solid particles confirm previous measurements taken in Antarctica during 1992 and obtained by a comparison of lidar and optical particle counter data.

Exploiting molecular dynamics in Nested Sampling simulations of small peptides

NASA Astrophysics Data System (ADS)

Burkoff, Nikolas S.; Baldock, Robert J. N.; Várnai, Csilla; Wild, David L.; Csányi, Gábor

2016-04-01

Nested Sampling (NS) is a parameter space sampling algorithm which can be used for sampling the equilibrium thermodynamics of atomistic systems. NS has previously been used to explore the potential energy surface of a coarse-grained protein model and has significantly outperformed parallel tempering when calculating heat capacity curves of Lennard-Jones clusters. The original NS algorithm uses Monte Carlo (MC) moves; however, a variant, Galilean NS, has recently been introduced which allows NS to be incorporated into a molecular dynamics framework, so NS can be used for systems which lack efficient prescribed MC moves. In this work we demonstrate the applicability of Galilean NS to atomistic systems. We present an implementation of Galilean NS using the Amber molecular dynamics package and demonstrate its viability by sampling alanine dipeptide, both in vacuo and implicit solvent. Unlike previous studies of this system, we present the heat capacity curves of alanine dipeptide, whose calculation provides a stringent test for sampling algorithms. We also compare our results with those calculated using replica exchange molecular dynamics (REMD) and find good agreement. We show the computational effort required for accurate heat capacity estimation for small peptides. We also calculate the alanine dipeptide Ramachandran free energy surface for a range of temperatures and use it to compare the results using the latest Amber force field with previous theoretical and experimental results.

Assessment of Spanish Panel Reactive Antibody Calculator and Potential Usefulness.

PubMed

Asensio, Esther; López-Hoyos, Marcos; Romón, Íñigo; Ontañón, Jesús; San Segundo, David

2017-01-01

The calculated panel reactive of antibodies (cPRAs) necessary for kidney donor-pair exchange and highly sensitized programs are estimated using different panel reactive antibody (PRA) calculators based on big enough samples in Eurotransplant (EUTR), United Network for Organ Sharing (UNOS), and Canadian Transplant Registry (CTR) websites. However, those calculators can vary depending on the ethnic they are applied. Here, we develop a PRA calculator used in the Spanish Program of Transplant Access for Highly Sensitized patients (PATHI) and validate it with EUTR, UNOS, and CTR calculators. The anti-human leukocyte antigen (HLA) antibody profile of 42 sensitized patients on waiting list was defined, and cPRA was calculated with different PRA calculators. Despite different allelic frequencies derived from population differences in donor panel from each calculator, no differences in cPRA between the four calculators were observed. The PATHI calculator includes anti-DQA1 antibody profiles in cPRA calculation; however, no improvement in total cPRA calculation of highly sensitized patients was demonstrated. The PATHI calculator provides cPRA results comparable with those from EUTR, UNOS, and CTR calculators and serves as a tool to develop valid calculators in geographical and ethnic areas different from Europe, USA, and Canada.

Assessment of adult body composition using bioelectrical impedance: comparison of researcher calculated to machine outputted values

PubMed Central

Franco-Villoria, Maria; Wright, Charlotte M; McColl, John H; Sherriff, Andrea; Pearce, Mark S

2016-01-01

Objectives To explore the usefulness of Bioelectrical Impedance Analysis (BIA) for general use by identifying best-evidenced formulae to calculate lean and fat mass, comparing these to historical gold standard data and comparing these results with machine-generated output. In addition, we explored how to best to adjust lean and fat estimates for height and how these overlapped with body mass index (BMI). Design Cross-sectional observational study within population representative cohort study. Setting Urban community, North East England Participants Sample of 506 mothers of children aged 7–8 years, mean age 36.3 years. Methods Participants were measured at a home visit using a portable height measure and leg-to-leg BIA machine (Tanita TBF-300MA). Measures Height, weight, bioelectrical impedance (BIA). Outcome measures Lean and fat mass calculated using best-evidenced published formulae as well as machine-calculated lean and fat mass data. Results Estimates of lean mass were similar to historical results using gold standard methods. When compared with the machine-generated values, there were wide limits of agreement for fat mass and a large relative bias for lean that varied with size. Lean and fat residuals adjusted for height differed little from indices of lean (or fat)/height2. Of 112 women with BMI >30 kg/m2, 100 (91%) also had high fat, but of the 16 with low BMI (<19 kg/m2) only 5 (31%) also had low fat. Conclusions Lean and fat mass calculated from BIA using published formulae produces plausible values and demonstrate good concordance between high BMI and high fat, but these differ substantially from the machine-generated values. Bioelectrical impedance can supply a robust and useful field measure of body composition, so long as the machine-generated output is not used. PMID:26743700

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide

NASA Technical Reports Server (NTRS)

Gregurick, Susan K.; Chaban, Galina M.; Gerber, R. Benny; Kwak, Dochou (Technical Monitor)

2001-01-01

The second-order Moller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the trans(sub ct) configuration, including all degrees of freedom. The vibrational states and the spectroscopy are directly computed from this potential surface using the Correlation Corrected Vibrational Self-Consistent Field (CC-VSCF) method. The results are compared with CC-VSCF calculations using both the standard and improved empirical Amber-like force fields and available low temperature experimental matrix data. Analysis of our calculated spectroscopic results show that: (1) The excellent agreement between the ab initio CC-VSCF calculated frequencies and the experimental data suggest that the computed anharmonic potentials for N-methylacetamide are of a very high quality; (2) For most transitions, the vibrational frequencies obtained from the ab initio CC-VSCF method are superior to those obtained using the empirical CC-VSCF methods, when compared with experimental data. However, the improved empirical force field yields better agreement with the experimental frequencies as compared with a standard AMBER-type force field; (3) The empirical force field in particular overestimates anharmonic couplings for the amide-2 mode, the methyl asymmetric bending modes, the out-of-plane methyl bending modes, and the methyl distortions; (4) Disagreement between the ab initio and empirical anharmonic couplings is greater than the disagreement between the frequencies, and thus the anharmonic part of the empirical potential seems to be less accurate than the harmonic contribution;and (5) Both the empirical and ab initio CC-VSCF calculations predict a negligible anharmonic coupling between the amide-1 and other internal modes. The implication of this is that the intramolecular energy flow between the amide-1 and the other internal modes may be smaller than anticipated. These results may have important implications for the anharmonic force fields of peptides, for which N-methylacetamide is a model.

Optimized keratometry and total corneal astigmatism for toric intraocular lens calculation.

PubMed

Savini, Giacomo; Næser, Kristian; Schiano-Lomoriello, Domenico; Ducoli, Pietro

2017-09-01

To compare keratometric astigmatism (KA) and different modalities of measuring total corneal astigmatism (TCA) for toric intraocular lens (IOL) calculation and optimize corneal measurements to eliminate the residual refractive astigmatism. G.B. Bietti Foundation IRCCS, Rome, Italy. Prospective case series. Patients who had a toric IOL were enrolled. Preoperatively, a Scheimpflug camera (Pentacam HR) was used to measure TCA through ray tracing. Different combinations of measurements at a 3.0 mm diameter, centered on the pupil or the corneal vertex and performed along a ring or within it, were compared. Keratometric astigmatism was measured using the same Scheimpflug camera and a corneal topographer (Keratron). Astigmatism was analyzed with Næser's polar value method. The optimized preoperative corneal astigmatism was back-calculated from the postoperative refractive astigmatism. The study comprised 62 patients (64 eyes). With both devices, KA produced an overcorrection of with-the-rule (WTR) astigmatism by 0.6 diopter (D) and an undercorrection of against-the-rule (ATR) astigmatism by 0.3 D. The lowest meridional error in refractive astigmatism was achieved by the TCA pupil/zone measurement in WTR eyes (0.27 D overcorrection) and the TCA apex/zone measurement in ATR eyes (0.07 D undercorrection). In the whole sample, no measurement allowed more than 43.75% of eyes to yield an absolute error in astigmatism magnitude lower than 0.5 D. Optimized astigmatism values increased the percentage of eyes with this error up to 57.81%, with no difference compared with the Barrett calculator and the Abulafia-Koch calculator. Compared with KA, TCA improved calculations for toric IOLs; however, optimization of corneal astigmatism measurements led to more accurate results. Copyright © 2017 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

SU-E-T-486: Effect of the Normalized Prescription Isodose Line On Target Dose Deficiency in Lung SBRT Based On Monte Carlo Calculation

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

Zheng, D; Zhang, Q; Zhou, S

Purpose: To investigate the impact of normalized prescription isodose line on target dose deficiency calculated with Monte Carlo (MC) vs. pencil Beam (PB) in lung SBRT. RTOG guidelines recommend prescription lines between 60% and 90% for lung SBRT. How this affects the magnitude of MC-calculated target dose deficiency has never been studied. Methods: Under an IRB-approved protocol, four lung SBRT patients were replanned following RTOG0813 by a single physicist. For each patient, four alternative plans were generated based on PB calculation prescribing to 60–90% isodose lines, respectively. Each plan consisted of 360o coplanar dynamic conformal arcs with beam apertures manuallymore » optimized to achieve similar dose coverage and conformity for all plans of the same patient. Dose distribution was calculated with MC and compared to that with PB. PTV dose-volume endpoints were compared, including Dmin, D5, Dmean, D95, and Dmax. PTV V100 coverage, conformity index (CI), and heterogeneity index (HI) were also evaluated. Results: For all 16 plans, median (range) PTV V100 and CI were 99.7% (97.5–100%) and 1.27 (1.20–1.41), respectively. As expected, lower prescription line resulted in higher target dose heterogeneity, yielding median (range) HI of 1.26 (1.05–1.51) for all plans. Comparing MC to PB, median (range) D95, Dmean, D5 PTV dose deficiency were 18.9% (11.2–23.2%), 15.6% (10.0–22.7%), and 9.4%(5.5–13.6%) of the prescription dose, respectively. The Dmean, D5, and Dmax deficiency was found to monotonically increase with decreasing prescription line from 90% to 60%, while the Dmin deficiency monotonically decreased. D95 deficiency exhibited more complex trend, reaching the largest deficiency at 80% for all patients. Conclusion: Dependence on prescription isodose line was found for MC-calculated PTV dose deficiency of lung SBRT. When comparing reported MC dose deficiency values from different institutions, their individual selections of prescription line should be considered in addition to other factors affecting the deficiency magnitude.« less

The comparison of fossil carbon fraction and greenhouse gas emissions through an analysis of exhaust gases from urban solid waste incineration facilities.

PubMed

Kim, Seungjin; Kang, Seongmin; Lee, Jeongwoo; Lee, Seehyung; Kim, Ki-Hyun; Jeon, Eui-Chan

2016-10-01

In this study, in order to understand accurate calculation of greenhouse gas emissions of urban solid waste incineration facilities, which are major waste incineration facilities, and problems likely to occur at this time, emissions were calculated by classifying calculation methods into 3 types. For the comparison of calculation methods, the waste characteristics ratio, dry substance content by waste characteristics, carbon content in dry substance, and (12)C content were analyzed; and in particular, CO2 concentration in incineration gases and (12)C content were analyzed together. In this study, 3 types of calculation methods were made through the assay value, and by using each calculation method, emissions of urban solid waste incineration facilities were calculated then compared. As a result of comparison, with Calculation Method A, which used the default value as presented in the IPCC guidelines, greenhouse gas emissions were calculated for the urban solid waste incineration facilities A and B at 244.43 ton CO2/day and 322.09 ton CO2/day, respectively. Hence, it showed a lot of difference from Calculation Methods B and C, which used the assay value of this study. It is determined that this was because the default value as presented in IPCC, as the world average value, could not reflect the characteristics of urban solid waste incineration facilities. Calculation Method B indicated 163.31 ton CO2/day and 230.34 ton CO2/day respectively for the urban solid waste incineration facilities A and B; also, Calculation Method C indicated 151.79 ton CO2/day and 218.99 ton CO2/day, respectively. This study intends to compare greenhouse gas emissions calculated using (12)C content default value provided by the IPCC (Intergovernmental Panel on Climate Change) with greenhouse gas emissions calculated using (12)C content and waste assay value that can reflect the characteristics of the target urban solid waste incineration facilities. Also, the concentration and (12)C content were calculated by directly collecting incineration gases of the target urban solid waste incineration facilities, and greenhouse gas emissions of the target urban solid waste incineration facilities through this survey were compared with greenhouse gas emissions, which used the previously calculated assay value of solid waste.

Oxidant K edge x-ray emission spectroscopy of UF 4 and UO 2

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

Tobin, J. G.; Yu, S. -W.; Qiao, R.

The K-Edge (1s) x-ray emission spectroscopy of uranium tetrafluoride and uranium dioxide were compared to each other and to the results of a pair of earlier cluster calculations. Here, using a very simplified approach, it is possible to qualitatively reconstruct the main features of the x-ray emission spectra from the cluster calculation state energies and 2p percentages.

FASTGRASS: A mechanistic model for the prediction of Xe, I, Cs, Te, Ba, and Sr release from nuclear fuel under normal and severe-accident conditions

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

Rest, J.; Zawadzki, S.A.

The primary physical/chemical models that form the basis of the FASTGRASS mechanistic computer model for calculating fission-product release from nuclear fuel are described. Calculated results are compared with test data and the major mechanisms affecting the transport of fission products during steady-state and accident conditions are identified.

Oxidant K edge x-ray emission spectroscopy of UF 4 and UO 2

DOE PAGES

Tobin, J. G.; Yu, S. -W.; Qiao, R.; ...

2018-01-31

The K-Edge (1s) x-ray emission spectroscopy of uranium tetrafluoride and uranium dioxide were compared to each other and to the results of a pair of earlier cluster calculations. Here, using a very simplified approach, it is possible to qualitatively reconstruct the main features of the x-ray emission spectra from the cluster calculation state energies and 2p percentages.

A modified homotopy perturbation method and the axial secular frequencies of a non-linear ion trap.

PubMed

Doroudi, Alireza

2012-01-01

In this paper, a modified version of the homotopy perturbation method, which has been applied to non-linear oscillations by V. Marinca, is used for calculation of axial secular frequencies of a non-linear ion trap with hexapole and octopole superpositions. The axial equation of ion motion in a rapidly oscillating field of an ion trap can be transformed to a Duffing-like equation. With only octopole superposition the resulted non-linear equation is symmetric; however, in the presence of hexapole and octopole superpositions, it is asymmetric. This modified homotopy perturbation method is used for solving the resulting non-linear equations. As a result, the ion secular frequencies as a function of non-linear field parameters are obtained. The calculated secular frequencies are compared with the results of the homotopy perturbation method and the exact results. With only hexapole superposition, the results of this paper and the homotopy perturbation method are the same and with hexapole and octopole superpositions, the results of this paper are much more closer to the exact results compared with the results of the homotopy perturbation method.

Design and Performance Calculations of a Propeller for Very High Altitude Flight. Degree awarded by Case Western Univ.

NASA Technical Reports Server (NTRS)

Koch, L. Danielle

1998-01-01

Reported here is a design study of a propeller for a vehicle capable of subsonic flight in Earth's stratosphere. All propellers presented were required to absorb 63.4 kW (85 hp) at 25.9 km (85,000 ft) while aircraft cruise velocity was maintained at Mach 0.40. To produce the final design, classic momentum and blade-element theories were combined with two and three-dimensional results from the Advanced Ducted Propfan Analysis Code (ADPAC), a numerical Navier-Stokes analysis code. The Eppler 387 airfoil was used for each of the constant section propeller designs compared. Experimental data from the Langley Low-Turbulence Pressure Tunnel was used in the strip theory design and analysis programs written. The experimental data was also used to validate ADPAC at a Reynolds numbers of 60,000 and a Mach number of 0.20. Experimental and calculated surface pressure coefficients are compared for a range of angles of attack. Since low Reynolds number transonic experimental data was unavailable, ADPAC was used to generate two-dimensional section performance predictions for Reynolds numbers of 60,000 and 100,000 and Mach numbers ranging from 0.45 to 0.75. Surface pressure coefficients are presented for selected angles of attack. in addition to the variation of lift and drag coefficients at each flow condition. A three-dimensional model of the final design was made which ADPAC used to calculated propeller performance. ADPAC performance predictions were compared with strip-theory calculations at design point. Propeller efficiency predicted by ADPAC was within 1.5% of that calculated by strip theory methods, although ADPAC predictions of thrust, power, and torque coefficients were approximately 5% lower than the strip theory results. Simplifying assumptions made in the strip theory account for the differences seen.

Effectiveness of the steel mesh track in repairing asphalt pavements in Małopolska region

NASA Astrophysics Data System (ADS)

Zieliński, P.

2018-05-01

The aim of this publication is to present and evaluate the effectiveness of the steel mesh track during reconstruction of the pavement on national roads in Małopolska. The paper presents the condition of the pavement before reconstruction, applied design solutions and the current state after 6-10 years of operation. To assess the effectiveness of pavement reinforcement, the results of central deflection tests using the FWD apparatus before and a few years after the reconstruction were compared, it was found that the reinforcement effect was achieved, what has been demonstrated by means of significance analysis of differences in Statgraphics program. Additionally the analyses were extended with parameters characterizing the FWD deflection basin. For selected parameters the values of tensile strains at the bottom of asphalt layers were determined on the basis of correlations given in literature and then the fatigue life was calculated using the criteria of the USA Asphalt Institute and compared with the results of design calculations. The pavement fatigue life estimated on the basis of FWD measurements is generally greater than the one calculated for the design solutions. The assessment of the influence of the steel mesh track on the bearing capacity of the pavement was carried out indirectly, by comparing the central deflections of the structures measured after the reconstruction, with theoretical deflections calculated using the pavement model in the BISAR program, without taking into account the presence of the steel mesh. In some cases the deflections measured are significantly smaller than the deflections calculated for the model without mesh, which can be explained by the reinforced effect of the steel mesh track, especially for sections with the lowest bearing capacity before reconstruction, and where the steel mesh track is placed in the tension zone of the asphalt layers.

Experimental and theoretical NMR and IR studies of the side-chain orientation effects on the backbone conformation of dehydrophenylalanine residue.

PubMed

Buczek, Aneta M; Ptak, Tomasz; Kupka, Teobald; Broda, Małgorzata A

2011-06-01

Conformation of N-acetyl-(E)-dehydrophenylalanine N', N'-dimethylamide (Ac-(E)-ΔPhe-NMe(2)) in solution, a member of (E)-α, β-dehydroamino acids, was studied by NMR and infrared spectroscopy and the results were compared with those obtained for (Z) isomer. To support the spectroscopic interpretation, the Φ, Ψ potential energy surfaces were calculated at the MP2/6-31 + G(d,p) level of theory in chloroform solution modeled by the self-consistent reaction field-polarizable continuum model method. All minima were fully optimized by the MP2 method and their relative stabilities were analyzed in terms of π-conjugation, internal H-bonds and dipole interactions between carbonyl groups. The obtained NMR spectral features were compared with theoretical nuclear magnetic shieldings, calculated using Gauge Independent Atomic Orbitals (GIAO) approach and rescaled to theoretical chemical shifts using benzene as reference. The calculated indirect nuclear spin-spin coupling constants were compared with available experimental parameters. Copyright © 2011 John Wiley & Sons, Ltd.

Mechanical and thermomechanical calculations related to the storage of spent nuclear-fuel assemblies in granite

NASA Astrophysics Data System (ADS)

Butkovich, T. R.

1981-08-01

A generic test of the geologic storage of spent-fuel assemblies from an operating nuclear reactor is being made by the Lawrence Livermore National Laboratory at the US Department of Energy's Nevada Test Site. The spent-fuel assemblies were emplaced at a depth of 420 m (1370 ft) below the surface in a typical granite and will be retrieved at a later time. The early time, close-in thermal history of this type of repository is being simulated with spent-fuel and electrically heated canisters in a central drift, with auxiliary heaters in two parallel side drifts. Prior to emplacement of the spent-fuel canister, preliminary calculations were made using a pair of existing finite-element codes. Calculational modeling of a spent-fuel repository requires a code with a multiple capability. The effects of both the mining operation and the thermal load on the existing stress fields and the resultant displacements of the rock around the repository must be calculated. The thermal loading for each point in the rock is affected by heat transfer through conduction, radiation, and normal convection, as well as by ventilation of the drifts. Both the ADINA stress code and the compatible ADINAT heat-flow code were used to perform the calculations because they satisfied the requirements of this project. ADINAT was adapted to calculate radiative and convective heat transfer across the drifts and to model the effects of ventilation in the drifts, while the existing isotropic elastic model was used with the ADINA code. The results of the calculation are intended to provide a base with which to compare temperature, stress, and displacement data taken during the planned 5-y duration of the test. In this way, it will be possible to determine how the existing jointing in the rock influences the results as compared with a homogeneous, isotropic rock mass. Later, new models will be introduced into ADINA to account for the effects of jointing.

UK audit of glomerular filtration rate measurement from plasma sampling in 2013.

PubMed

Murray, Anthony W; Lawson, Richard S; Cade, Sarah C; Hall, David O; Kenny, Bob; O'Shaughnessy, Emma; Taylor, Jon; Towey, David; White, Duncan; Carson, Kathryn

2014-11-01

An audit was carried out into UK glomerular filtration rate (GFR) calculation. The results were compared with an identical 2001 audit. Participants used their routine method to calculate GFR for 20 data sets (four plasma samples) in millilitres per minute and also the GFR normalized for body surface area. Some unsound data sets were included to analyse the applied quality control (QC) methods. Variability between centres was assessed for each data set, compared with the national median and a reference value calculated using the method recommended in the British Nuclear Medicine Society guidelines. The influence of the number of samples on variability was studied. Supplementary data were requested on workload and methodology. The 59 returns showed widespread standardization. The applied early exponential clearance correction was the main contributor to the observed variability. These corrections were applied by 97% of centres (50% - 2001) with 80% using the recommended averaged Brochner-Mortenson correction. Approximately 75% applied the recommended Haycock body surface area formula for adults (78% for children). The effect of the number of samples used was not significant. There was wide variability in the applied QC techniques, especially in terms of the use of the volume of distribution. The widespread adoption of the guidelines has harmonized national GFR calculation compared with the previous audit. Further standardization could further reduce variability. This audit has highlighted the need to address the national standardization of QC methods. Radionuclide techniques are confirmed as the preferred method for GFR measurement when an unequivocal result is required.

Using the in-line component for fixed-wing EM 1D inversion

NASA Astrophysics Data System (ADS)

Smiarowski, Adam

2015-09-01

Numerous authors have discussed the utility of multicomponent measurements. Generally speaking, for a vertical-oriented dipole source, the measured vertical component couples to horizontal planar bodies while the horizontal in-line component couples best to vertical planar targets. For layered-earth cases, helicopter EM systems have little or no in-line component response and as a result much of the in-line signal is due to receiver coil rotation and appears as noise. In contrast to this, the in-line component of a fixed-wing airborne electromagnetic (AEM) system with large transmitter-receiver offset can be substantial, exceeding the vertical component in conductive areas. This paper compares the in-line and vertical response of a fixed-wing airborne electromagnetic (AEM) system using a half-space model and calculates sensitivity functions. The a posteriori inversion model parameter uncertainty matrix is calculated for a bathymetry model (conductive layer over more resistive half-space) for two inversion cases; use of vertical component alone is compared to joint inversion of vertical and in-line components. The joint inversion is able to better resolve model parameters. An example is then provided using field data from a bathymetry survey to compare the joint inversion to vertical component only inversion. For each inversion set, the difference between the inverted water depth and ship-measured bathymetry is calculated. The result is in general agreement with that expected from the a posteriori inversion model parameter uncertainty calculation.

The estimation of absorbed dose rates for non-human biota : an extended inter-comparison.

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

Batlle, J. V. I.; Beaugelin-Seiller, K.; Beresford, N. A.

An exercise to compare 10 approaches for the calculation of unweighted whole-body absorbed dose rates was conducted for 74 radionuclides and five of the ICRP's Reference Animals and Plants, or RAPs (duck, frog, flatfish egg, rat and elongated earthworm), selected for this exercise to cover a range of body sizes, dimensions and exposure scenarios. Results were analysed using a non-parametric method requiring no specific hypotheses about the statistical distribution of data. The obtained unweighted absorbed dose rates for internal exposure compare well between the different approaches, with 70% of the results falling within a range of variation of {+-}20%. Themore » variation is greater for external exposure, although 90% of the estimates are within an order of magnitude of one another. There are some discernible patterns where specific models over- or under-predicted. These are explained based on the methodological differences including number of daughter products included in the calculation of dose rate for a parent nuclide; source-target geometry; databases for discrete energy and yield of radionuclides; rounding errors in integration algorithms; and intrinsic differences in calculation methods. For certain radionuclides, these factors combine to generate systematic variations between approaches. Overall, the technique chosen to interpret the data enabled methodological differences in dosimetry calculations to be quantified and compared, allowing the identification of common issues between different approaches and providing greater assurance on the fundamental dose conversion coefficient approaches used in available models for assessing radiological effects to biota.« less

Overdose problem associated with treatment planning software for high energy photons in response of Panama's accident.

PubMed

Attalla, Ehab M; Lotayef, Mohamed M; Khalil, Ehab M; El-Hosiny, Hesham A; Nazmy, Mohamed S

2007-06-01

The purpose of this study was to quantify dose distribution errors by comparing actual dose measurements with the calculated values done by the software. To evaluate the outcome of radiation overexposure related to Panama's accident and in response to ensure that the treatment planning systems (T.P.S.) are being operated in accordance with the appropriate quality assurance programme, we studied the central axis and pripheral depth dose data using complex field shaped with blocks to quantify dose distribution errors. Multidata T.P.S. software versions 2.35 and 2.40 and Helax T.P.S. software version 5.1 B were assesed. The calculated data of the software treatment planning systems were verified by comparing these data with the actual dose measurements for open and blocked high energy photon fields (Co-60, 6MV & 18MV photons). Close calculated and measured results were obtained for the 2-D (Multidata) and 3-D treatment planning (TMS Helax). These results were correct within 1 to 2% for open fields and 0.5 to 2.5% for peripheral blocked fields. Discrepancies between calculated and measured data ranged between 13. to 36% along the central axis of complex blocked fields when normalisation point was selected at the Dmax, when the normalisation point was selected near or under the blocks, the variation between the calculated and the measured data was up to 500% difference. The present results emphasize the importance of the proper selection of the normalization point in the radiation field, as this facilitates detection of aberrant dose distribution (over exposure or under exposure).

Automatic calculation of the nine equivalents of nursing manpower use score (NEMS) using a patient data management system.

PubMed

Junger, Axel; Brenck, Florian; Hartmann, Bernd; Klasen, Joachim; Quinzio, Lorenzo; Benson, Matthias; Michel, Achim; Röhrig, Rainer; Hempelmann, Gunter

2004-07-01

The most recent approach to estimate nursing resources consumption has led to the generation of the Nine Equivalents of Nursing Manpower use Score (NEMS). The objective of this prospective study was to establish a completely automatically generated calculation of the NEMS using a patient data management system (PDMS) database and to validate this approach by comparing the results with those of the conventional manual method. Prospective study. Operative intensive care unit of a university hospital. Patients admitted to the ICU between 24 July 2002 and 22 August 2002. Patients under the age of 16 years, and patients undergoing cardiovascular surgery or with burn injuries were excluded. None. The NEMS of all patients was calculated automatically with a PDMS and manually by a physician in parallel. The results of the two methods were compared using the Bland and Altman approach, the interclass correlation coefficient (ICC), and the kappa-statistic. On 20 consecutive working days, the NEMS was calculated in 204 cases. The Bland Altman analysis did not show significant differences in NEMS scoring between the two methods. The ICC (95% confidence intervals) 0.87 (0.84-0.90) revealed a high inter-rater agreement between the PDMS and the physician. The kappa-statistic showed good results (kappa>0.55) for all NEMS items apart from the item "supplementary ventilatory care". This study demonstrates that automatical calculation of the NEMS is possible with high accuracy by means of a PDMS. This may lead to a decrease in consumption of nursing resources.

DFT Study of Small Gold Clusters, Au n (2≤ n ≤ 6): Stability and Charge Distribution Using M08-SO Functional

NASA Astrophysics Data System (ADS)

Carvalho, F. S.; Braga, J. P.

2018-05-01

We have investigated the more stable structures for small gold clusters, Aun (2≤ n ≤ 6), using the density functional theory method. Two functionals used in the literature, the well-known B3LYP and M06-L, were compared with the one that has not been used for this system yet, M08-SO, and the results for dimer were compared with experimental data. It was found that M08-SO gives the best results for the effective core potential and basis set tested. Therefore, the functional M08-SO was used for other structures. The planar geometries were found to have the lowest energies. After the geometry optimization, Mulliken populational analysis (MPA) and natural populational analysis (NPA) were carried out and the results for charge distribution in gold trimer and tetramer were compared with data found in literature. The MPA calculation does not give results in agreement with the literature. On the other hand, the NPA calculation gives coherent data. The results showed that the charge distribution will not always predict the more favorable site of interaction.

Validation of a GPU-based Monte Carlo code (gPMC) for proton radiation therapy: clinical cases study.

PubMed

Giantsoudi, Drosoula; Schuemann, Jan; Jia, Xun; Dowdell, Stephen; Jiang, Steve; Paganetti, Harald

2015-03-21

Monte Carlo (MC) methods are recognized as the gold-standard for dose calculation, however they have not replaced analytical methods up to now due to their lengthy calculation times. GPU-based applications allow MC dose calculations to be performed on time scales comparable to conventional analytical algorithms. This study focuses on validating our GPU-based MC code for proton dose calculation (gPMC) using an experimentally validated multi-purpose MC code (TOPAS) and compare their performance for clinical patient cases. Clinical cases from five treatment sites were selected covering the full range from very homogeneous patient geometries (liver) to patients with high geometrical complexity (air cavities and density heterogeneities in head-and-neck and lung patients) and from short beam range (breast) to large beam range (prostate). Both gPMC and TOPAS were used to calculate 3D dose distributions for all patients. Comparisons were performed based on target coverage indices (mean dose, V95, D98, D50, D02) and gamma index distributions. Dosimetric indices differed less than 2% between TOPAS and gPMC dose distributions for most cases. Gamma index analysis with 1%/1 mm criterion resulted in a passing rate of more than 94% of all patient voxels receiving more than 10% of the mean target dose, for all patients except for prostate cases. Although clinically insignificant, gPMC resulted in systematic underestimation of target dose for prostate cases by 1-2% compared to TOPAS. Correspondingly the gamma index analysis with 1%/1 mm criterion failed for most beams for this site, while for 2%/1 mm criterion passing rates of more than 94.6% of all patient voxels were observed. For the same initial number of simulated particles, calculation time for a single beam for a typical head and neck patient plan decreased from 4 CPU hours per million particles (2.8-2.9 GHz Intel X5600) for TOPAS to 2.4 s per million particles (NVIDIA TESLA C2075) for gPMC. Excellent agreement was demonstrated between our fast GPU-based MC code (gPMC) and a previously extensively validated multi-purpose MC code (TOPAS) for a comprehensive set of clinical patient cases. This shows that MC dose calculations in proton therapy can be performed on time scales comparable to analytical algorithms with accuracy comparable to state-of-the-art CPU-based MC codes.

Comparison of different eigensolvers for calculating vibrational spectra using low-rank, sum-of-product basis functions

NASA Astrophysics Data System (ADS)

Leclerc, Arnaud; Thomas, Phillip S.; Carrington, Tucker

2017-08-01

Vibrational spectra and wavefunctions of polyatomic molecules can be calculated at low memory cost using low-rank sum-of-product (SOP) decompositions to represent basis functions generated using an iterative eigensolver. Using a SOP tensor format does not determine the iterative eigensolver. The choice of the interative eigensolver is limited by the need to restrict the rank of the SOP basis functions at every stage of the calculation. We have adapted, implemented and compared different reduced-rank algorithms based on standard iterative methods (block-Davidson algorithm, Chebyshev iteration) to calculate vibrational energy levels and wavefunctions of the 12-dimensional acetonitrile molecule. The effect of using low-rank SOP basis functions on the different methods is analysed and the numerical results are compared with those obtained with the reduced rank block power method. Relative merits of the different algorithms are presented, showing that the advantage of using a more sophisticated method, although mitigated by the use of reduced-rank SOP functions, is noticeable in terms of CPU time.

Thermal and structural tests of Rene 41 honeycomb integral-tank concept for future space transportation systems

NASA Technical Reports Server (NTRS)

Shideler, John L.; Fields, Roger A.; Reardon, Lawrence F.; Gong, Leslie

1992-01-01

Two flat 12 by 72 inch Rene 41 honeycomb sandwich panels were tested in a manner to produce combined thermal and mechanical longitudinal stresses that simulated those that would occur in a larger, more complex integral tank and fuselage structure of an earth to orbit vehicle. Elastic strains measured at temperatures below 400 F are compared with calculated values obtained from a linear elastic finite element analysis to verify the analytical model and to establish confidence in the calculated strains. Elastic strain measurement at higher temperatures (between 600 F and 1400 F), where strain measurement is more difficult and less certain, are also compared with calculated strains. Agreement between measured and calculated strains for the lower temperatures is good, but agreement for the higher temperatures is poor because of unreliable strain measurements. Test results indicate that an ascent and entry life cycle of 500 is attainable under high combined thermal and mechanical elastic strains.

Prospective high thermoelectric performance of the heavily p -doped half-Heusler compound CoVSn

DOE PAGES

Shi, Hongliang; Ming, Wenmei; Parker, David S.; ...

2017-05-11

The electronic structure and transport properties of the half-Heusler compound CoVSn are studied in this paper systematically by combining first-principles electronic structure calculations and Boltzmann transport theory. The band structure at the valence-band edge is complex with multiple maxima derived from hybridized transition element d states. The result is a calculated thermopower larger than 200 μV /Κ within a wide range of doping concentrations and temperatures for heavily doped p-type CoVSn. The thermoelectric properties additionally benefit from the corrugated shapes of the hole pockets in our calculated isoenergy surfaces. Our calculated power factor S 2σ/τ (with respect to an averagemore » unknown scattering time) of CoVSn is comparable to that of FeNbSb. A smaller lattice thermal conductivity can be expected from the smaller group velocities of acoustical modes compared to FeNbSb. Finally, overall, good thermoelectric performance for CoVSn can be expected by considering the electronic transport and lattice thermal conductivity.« less

First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

NASA Astrophysics Data System (ADS)

Zeng, Ying; Jiang, Bin; Shi, Ouling; Quan, Gaofen; Al-Ezzi, Salih; Pan, FuSheng

2018-07-01

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve the formability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographic model was built via first principle calculations to predict the site preferences of these elements. Regularities between doping elements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulas were deduced combining the diffraction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mg-based solid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solution alloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally, the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.

Prospective high thermoelectric performance of the heavily p -doped half-Heusler compound CoVSn

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

Shi, Hongliang; Ming, Wenmei; Parker, David S.

The electronic structure and transport properties of the half-Heusler compound CoVSn are studied in this paper systematically by combining first-principles electronic structure calculations and Boltzmann transport theory. The band structure at the valence-band edge is complex with multiple maxima derived from hybridized transition element d states. The result is a calculated thermopower larger than 200 μV /Κ within a wide range of doping concentrations and temperatures for heavily doped p-type CoVSn. The thermoelectric properties additionally benefit from the corrugated shapes of the hole pockets in our calculated isoenergy surfaces. Our calculated power factor S 2σ/τ (with respect to an averagemore » unknown scattering time) of CoVSn is comparable to that of FeNbSb. A smaller lattice thermal conductivity can be expected from the smaller group velocities of acoustical modes compared to FeNbSb. Finally, overall, good thermoelectric performance for CoVSn can be expected by considering the electronic transport and lattice thermal conductivity.« less

First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

NASA Astrophysics Data System (ADS)

Zeng, Ying; Jiang, Bin; Shi, Ouling; Quan, Gaofen; Al-Ezzi, Salih; Pan, FuSheng

2018-03-01

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve the formability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographic model was built via first principle calculations to predict the site preferences of these elements. Regularities between doping elements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulas were deduced combining the diffraction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mg-based solid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solution alloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally, the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.

Asymptotic normalization coefficients of resonant and bound states from the phase shifts for α α and α 12C scattering

NASA Astrophysics Data System (ADS)

Orlov, Yu. V.; Irgaziev, B. F.; Nikitina, L. I.

2016-01-01

Recently we have published a paper [Irgaziev, Phys. Rev. C 91, 024002 (2015), 10.1103/PhysRevC.91.024002] where the S -matrix pole method (SMP), which is only valid for resonances, has been developed to derive an explicit expression for the asymptotic normalization coefficient (ANC) and is applied to the low-energy resonant states of nucleon +α and α +12C systems. The SMP results are compared with the effective-range expansion method (EFE) results. In the present paper the SMP and EFE plus the Padé approximation are applied to study the excited 2+ resonant states of 9Be. A contradiction is found between descriptions of the experimental phase shift data for α α scattering and of the 9Be resonant energy for 2+ state. Using the EFE method, we also calculate the ANC for the 9Be ground 0+ state with a very small width. This ANC agrees well with the value calculated using the known analytical expression for narrow resonances. In addition, for the α +12C states 1- and 3- the SMP results are compared with the Padé approximation results. We find that the Padé approximation improves a resonance width description compared with the EFE results. The EFE method is also used to calculate the ANCs for the bound 0mml:mprescripts>O ground 0+ state and for the excited 1- and 2+ levels, which are situated near the threshold of α +12C channel.

SU-F-T-415: Differences in Lung Sparing in Deep Inspiration Breath-Hold and Free Breathing Breast Plans Calculated in Pinnacle and Monaco

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

Saenz, D; Stathakis, S

Purpose: Deep inspiration breath-hold (DIBH) is used for left-sided breast radiotherapy to spare the heart and lung. The magnitude of sparing has been shown to be significant. Monte Carlo, furthermore, has the potential to calculate most accurately the dose in the heterogeneous lung medium at the interface with the lung wall. The lung dose was investigated in Monaco to determine the level of sparing relative to that calculated in Pinnacle{sup 3}. Methods: Five patients undergoing DIBH radiotherapy on an Elekta Versa HD linear accelerator in conjunction with the Catalyst C-RAD surface imaging system were planned using Phillips Pinnacle{sup 3}. Freemore » breathing plans were also created to clinically assure a benefit. Both plans were re-calculated in Monaco to determine if there were any significant differences. The mean heart dose, mean left lung, and mean total lung dose were compared in addition to the V20 for left and both lungs. Dose was calculated as dose to medium as well as dose to water with a statistical precision of 0.7%. Results: Mean lung dose was significantly different (p < 0.003) between the two calculations for both DIBH (11.6% higher in Monaco) and free breathing (14.2% higher in Monaco). V20 was also higher in Monaco (p < 0.05) for DIBH (5.7% higher) and free breathing (4.9% higher). The mean heart dose was not significantly different between the dose calculations for either DIBH or free breathing. Results were no more than 0.1% different when calculated as dose to water. Conclusion: The use of Monte Carlo can provide insight on the lung dose for both free breathing and DIBH techniques for whole breast irradiation. While the sparing (dose reductions with DIBH as compared to free breathing) is equivalent for either planning system, the lung doses themselves are higher when calculated with Monaco.« less

Finite Element Analysis of New Crankshaft Automatic Adjustment Mechanism of Pumping Unit

NASA Astrophysics Data System (ADS)

Wu, Jufei; Wang, Qian

2017-12-01

In this paper, the crankshaft automatic adjustment mechanism designed on CYJY10-4.2-53HF pumping unit is used as the research object. The simulation of the friction and bending moment of the crank is carried out by ANSYS Workbench, and the finite element simulation results are compared with the theoretical calculation results to verify the theoretical calculation. The final result is that the finite element analysis of the friction of the crank is basically consistent with the theoretical calculation; The analysis and calculation of the stress and deformation about the two kinds of ultimate conditions of the guide platform are carried out too; The dynamic state analysis of the mechanism is carried out to obtain the vibration modes and natural frequencies of the vibration of the different parts of the counterweight under the condition of no preload force so that the frequency of the array can avoid the natural frequency, and can effectively avoid the resonance phenomenon, and for different modes we can improve the stiffness of the structure.

Fast calculation of low altitude disturbing gravity for ballistics

NASA Astrophysics Data System (ADS)

Wang, Jianqiang; Wang, Fanghao; Tian, Shasha

2018-03-01

Fast calculation of disturbing gravity is a key technology in ballistics while spherical cap harmonic(SCH) theory can be used to solve this problem. By using adjusted spherical cap harmonic(ASCH) methods, the spherical cap coordinates are projected into a global coordinates, then the non-integer associated Legendre functions(ALF) of SCH are replaced by integer ALF of spherical harmonics(SH). This new method is called virtual spherical harmonics(VSH) and some numerical experiment were done to test the effect of VSH. The results of earth's gravity model were set as the theoretical observation, and the model of regional gravity field was constructed by the new method. Simulation results show that the approximated errors are less than 5mGal in the low altitude range of the central region. In addition, numerical experiments were conducted to compare the calculation speed of SH model, SCH model and VSH model, and the results show that the calculation speed of the VSH model is raised one order magnitude in a small scope.

An X-Ray Analysis Database of Photoionization Cross Sections Including Variable Ionization

NASA Technical Reports Server (NTRS)

Wang, Ping; Cohen, David H.; MacFarlane, Joseph J.; Cassinelli, Joseph P.

1997-01-01

Results of research efforts in the following areas are discussed: review of the major theoretical and experimental data of subshell photoionization cross sections and ionization edges of atomic ions to assess the accuracy of the data, and to compile the most reliable of these data in our own database; detailed atomic physics calculations to complement the database for all ions of 17 cosmically abundant elements; reconciling the data from various sources and our own calculations; and fitting cross sections with functional approximations and incorporating these functions into a compact computer code.Also, efforts included adapting an ionization equilibrium code, tabulating results, and incorporating them into the overall program and testing the code (both ionization equilibrium and opacity codes) with existing observational data. The background and scientific applications of this work are discussed. Atomic physics cross section models and calculations are described. Calculation results are compared with available experimental data and other theoretical data. The functional approximations used for fitting cross sections are outlined and applications of the database are discussed.

Development of methods for calculating basic features of the nuclear contribution to single event upsets under the effect of protons of moderately high energy

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

Chechenin, N. G., E-mail: chechenin@sinp.msu.ru; Chuvilskaya, T. V.; Shirokova, A. A.

2015-10-15

As a continuation and a development of previous studies of our group that were devoted to the investigation of nuclear reactions induced by protons of moderately high energy (between 10 and 400 MeV) in silicon, aluminum, and tungsten atoms, the results obtained by exploring nuclear reactions on atoms of copper, which is among the most important components in materials for contact pads and pathways in modern and future ultralarge-scale integration circuits, especially in three-dimensional topology, are reported in the present article. The nuclear reactions in question lead to the formation of the mass and charge spectra of recoil nuclei rangingmore » fromheavy target nuclei down to helium and hydrogen. The kineticenergy spectra of reaction products are calculated. The results of the calculations based on the procedure developed by our group are compared with the results of calculations and experiments performed by other authors.« less

Fluctuations and correlations of conserved charges in QCD at finite temperature with effective models

NASA Astrophysics Data System (ADS)

Fu, Wei-Jie; Liu, Yu-Xin; Wu, Yue-Liang

2010-01-01

We study fluctuations of conserved charges including baryon number, electric charge, and strangeness as well as the correlations among these conserved charges in the 2+1 flavor Polyakov-Nambu-Jona-Lasinio model at finite temperature. The calculated results are compared with those obtained from recent lattice calculations performed with an improved staggered fermion action at two values of the lattice cutoff with almost physical up and down quark masses and a physical value for the strange quark mass. We find that our calculated results are well consistent with those obtained in lattice calculations except for some quantitative differences for fluctuations related with strange quarks. Our calculations indicate that there is a pronounced cusp in the ratio of the quartic to quadratic fluctuations of baryon number, i.e. χ4B/χ2B, at the critical temperature during the phase transition, which confirms that χ4B/χ2B is a useful probe of the deconfinement and chiral phase transition.

[Prenatal risk calculation: comparison between Fast Screen pre I plus software and ViewPoint software. Evaluation of the risk calculation algorithms].

PubMed

Morin, Jean-François; Botton, Eléonore; Jacquemard, François; Richard-Gireme, Anouk

2013-01-01

The Fetal medicine foundation (FMF) has developed a new algorithm called Prenatal Risk Calculation (PRC) to evaluate Down syndrome screening based on free hCGβ, PAPP-A and nuchal translucency. The peculiarity of this algorithm is to use the degree of extremeness (DoE) instead of the multiple of the median (MoM). The biologists measuring maternal seric markers on Kryptor™ machines (Thermo Fisher Scientific) use Fast Screen pre I plus software for the prenatal risk calculation. This software integrates the PRC algorithm. Our study evaluates the data of 2.092 patient files of which 19 show a fœtal abnormality. These files have been first evaluated with the ViewPoint software based on MoM. The link between DoE and MoM has been analyzed and the different calculated risks compared. The study shows that Fast Screen pre I plus software gives the same risk results as ViewPoint software, but yields significantly fewer false positive results.

Analysis of the bond-valence method for calculating (29) Si and (31) P magnetic shielding in covalent network solids.

PubMed

Holmes, Sean T; Alkan, Fahri; Iuliucci, Robbie J; Mueller, Karl T; Dybowski, Cecil

2016-07-05

(29) Si and (31) P magnetic-shielding tensors in covalent network solids have been evaluated using periodic and cluster-based calculations. The cluster-based computational methodology employs pseudoatoms to reduce the net charge (resulting from missing co-ordination on the terminal atoms) through valence modification of terminal atoms using bond-valence theory (VMTA/BV). The magnetic-shielding tensors computed with the VMTA/BV method are compared to magnetic-shielding tensors determined with the periodic GIPAW approach. The cluster-based all-electron calculations agree with experiment better than the GIPAW calculations, particularly for predicting absolute magnetic shielding and for predicting chemical shifts. The performance of the DFT functionals CA-PZ, PW91, PBE, rPBE, PBEsol, WC, and PBE0 are assessed for the prediction of (29) Si and (31) P magnetic-shielding constants. Calculations using the hybrid functional PBE0, in combination with the VMTA/BV approach, result in excellent agreement with experiment. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Comparison of exciplex generation under optical and X-ray excitation

NASA Astrophysics Data System (ADS)

Kipriyanov, A. A.; Melnikov, A. R.; Stass, D. V.; Doktorov, A. B.

2017-09-01

Exciplex generation under optical and X-ray excitation in identical conditions is experimentally compared using a specially chosen model donor-acceptor system, anthracene (electron acceptor) and N,N-dimethylaniline (electron donor) in non-polar solution, and the results are analyzed and interpreted based on analytically calculated luminescence quantum yields. Calculations are performed on the basis of kinetic equations for multistage schemes of bulk exciplex production reaction under optical excitation and combination of bulk and geminate reactions of radical ion pairs under X-ray excitation. These results explain the earlier experimentally found difference in the ratio of the quantum yields of exciplexes and excited electron acceptors (exciplex generation efficiency) and the corresponding change in the exciplex generation efficiency under X-irradiation as compared to the reaction under optical excitation.

Comparison of exciplex generation under optical and X-ray excitation.

PubMed

Kipriyanov, A A; Melnikov, A R; Stass, D V; Doktorov, A B

2017-09-07

Exciplex generation under optical and X-ray excitation in identical conditions is experimentally compared using a specially chosen model donor-acceptor system, anthracene (electron acceptor) and N,N-dimethylaniline (electron donor) in non-polar solution, and the results are analyzed and interpreted based on analytically calculated luminescence quantum yields. Calculations are performed on the basis of kinetic equations for multistage schemes of bulk exciplex production reaction under optical excitation and combination of bulk and geminate reactions of radical ion pairs under X-ray excitation. These results explain the earlier experimentally found difference in the ratio of the quantum yields of exciplexes and excited electron acceptors (exciplex generation efficiency) and the corresponding change in the exciplex generation efficiency under X-irradiation as compared to the reaction under optical excitation.

A modified potential for HO2 with spectroscopic accuracy

NASA Astrophysics Data System (ADS)

Brandão, João; Rio, Carolina M. A.; Tennyson, Jonathan

2009-04-01

Seven ground state potential energy surfaces for the hydroperoxyl radical are compared. The potentials were determined from either high-quality ab initio calculations, fits to spectroscopic data, or a combination of the two approaches. Vibration-rotation calculations are performed on each potential and the results compared with experiment. None of the available potentials is entirely satisfactory although the best spectroscopic results are obtained using the Morse oscillator rigid bender internal dynamics potential [Bunker et al., J. Mol. Spectrosc. 155, 44 (1992)]. We present modifications of the double many-body expansion IV potential of Pastrana et al. [J. Chem. Phys. 94, 8093 (1990)]. These new potentials reproduce the observed vibrational levels and observed vibrational levels and rotational constants, respectively, while preserving the good global properties of the original potential.

Calculation of Dose for Skyshine Radiation From a 45 MeV Electron LINAC

NASA Astrophysics Data System (ADS)

Hori, M.; Hikoji, M.; Takahashi, H.; Takahashi, K.; Kitaichi, M.; Sawamura, S.; Nojiri, I.

1996-11-01

Dose estimation for skyshine plays an important role in the evaluation of the environment around nuclear facilities. We performed calculations for the skyshine radiation from a Hokkaido University 45 MeV linear accelerator using a general purpose user's version of the EGS4 Monte Carlo Code. To verify accuracy of the code, the simulation results have been compared with our experimental results, in which a gated counting method was used to measure low-level pulsed leakage radiation. In experiment, measurements were carried out up to 600 m away from the LINAC. The simulation results are consistent with the experimental values at the distance between 100 and 400 m from the LINAC. However, agreements of both results up to 100 m from the LINAC are not as good because of the simplification of geometrical modeling in the simulation. It could be said that it is useful to apply this version to the calculation for skyshine.

Parton shower and NLO-matching uncertainties in Higgs boson pair production

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

Jones, Stephen; Kuttimalai, Silvan

We perform a detailed study of NLO parton shower matching uncertainties in Higgs boson pair production through gluon fusion at the LHC based on a generic and process independent implementation of NLO subtraction and parton shower matching schemes for loop-induced processes in the Sherpa event generator. We take into account the full top-quark mass dependence in the two-loop virtual corrections and compare the results to an effective theory approximation. In the full calculation, our findings suggest large parton shower matching uncertainties that are absent in the effective theory approximation. Here, we observe large uncertainties even in regions of phase spacemore » where fixed-order calculations are theoretically well motivated and parton shower effects expected to be small. We compare our results to NLO matched parton shower simulations and analytic resummation results that are available in the literature.« less

Parton shower and NLO-matching uncertainties in Higgs boson pair production

DOE PAGES

Jones, Stephen; Kuttimalai, Silvan

2018-02-28

We perform a detailed study of NLO parton shower matching uncertainties in Higgs boson pair production through gluon fusion at the LHC based on a generic and process independent implementation of NLO subtraction and parton shower matching schemes for loop-induced processes in the Sherpa event generator. We take into account the full top-quark mass dependence in the two-loop virtual corrections and compare the results to an effective theory approximation. In the full calculation, our findings suggest large parton shower matching uncertainties that are absent in the effective theory approximation. Here, we observe large uncertainties even in regions of phase spacemore » where fixed-order calculations are theoretically well motivated and parton shower effects expected to be small. We compare our results to NLO matched parton shower simulations and analytic resummation results that are available in the literature.« less

Effects of plasmon pole models on the G0W0 electronic structure of various oxides

NASA Astrophysics Data System (ADS)

Miglio, A.; Waroquiers, D.; Antonius, G.; Giantomassi, M.; Stankovski, M.; Côté, M.; Gonze, X.; Rignanese, G.-M.

2012-09-01

The electronic properties of three different oxides (ZnO, SnO2 and SiO2) are investigated within many-body perturbation theory in the G 0 W 0 approximation. The frequency dependence of the dielectric function is either approximated using two different well-established plasmon-pole models (one of which enforces the fulfillment of the f-sum rule) or treated explicitly by means of the contour-deformation approach. Comparing these results, it is found that the plasmon-pole model enforcing the f-sum rule gives less accurate results for all three oxides. The calculated electronic properties are also compared with the available experimental data and previous ab initio results, focusing on the d state binding energies. The G 0 W 0 approach leads to significantly improved band gaps with respect to calculations based on the density functional theory in the local density approximation.

Nonisentropic unsteady three dimensional small disturbance potential theory

NASA Technical Reports Server (NTRS)

Gibbons, M. D.; Whitlow, W., Jr.; Williams, M. H.

1986-01-01

Modifications that allow for more accurate modeling of flow fields when strong shocks are present were made into three dimensional transonic small disturbance (TSD) potential theory. The Engquist-Osher type-dependent differencing was incorporated into the solution algorithm. The modified theory was implemented in the XTRAN3S computer code. Steady flows over a rectangular wing with a constant NACA 0012 airfoil section and an aspect ratio of 12 were calculated for freestream Mach numbers (M) of 0.82, 0.84, and 0.86. The obtained results are compared using the modified and unmodified TSD theories and the results from a three dimensional Euler code are presented. Nonunique solutions in three dimensions are shown to appear for the rectangular wing as aspect ratio increases. Steady and unsteady results are shown for the RAE tailplane model at M = 0.90. Calculations using unmodified theory, modified theory and experimental data are compared.

Experimental investigation of forced convective heat transfer performance in nanofluids of Al2O3/water and CuO/water in a serpentine shaped micro channel heat sink

NASA Astrophysics Data System (ADS)

Sivakumar, A.; Alagumurthi, N.; Senthilvelan, T.

2016-07-01

The microchannels are device used to remove high heat fluxes from smaller area. In this experimental research work the heat transfer performance of nanofluids of Al2O3/water and CuO/water were compared. The important character of such fluids is the enhanced thermal conductivity, in comparison with base fluid without considerable alteration in physical and chemical properties. The effect of forced convective heat transfer coefficient was calculated using serpentine shaped microchannel heat exchanger. Furthermore we calculated the forced convective heat transfer coefficient of the nanofluids using theoretical correlations in order to compare the results with the experimental data. The heat transfer coefficient for different particle concentration and temperature were analysed using forced convection heat transfer using nanofluids. The findings indicate considerable enhancement in convective heat transfer coefficient of the nanofluids as compared to the basefluid. The results also shows that CuO/water nanofluid has increased heat transfer coefficient compared with Al2O3/water and base fluids. Moreover the experimental results indicate there is increased forced convective heat transfer coefficient with the increase in nano particle concentration.

Variation Among Internet Based Calculators in Predicting Spontaneous Resolution of Vesicoureteral Reflux

PubMed Central

Routh, Jonathan C.; Gong, Edward M.; Cannon, Glenn M.; Yu, Richard N.; Gargollo, Patricio C.; Nelson, Caleb P.

2010-01-01

Purpose An increasing number of parents and practitioners use the Internet for health related purposes, and an increasing number of models are available on the Internet for predicting spontaneous resolution rates for children with vesi-coureteral reflux. We sought to determine whether currently available Internet based calculators for vesicoureteral reflux resolution produce systematically different results. Materials and Methods Following a systematic Internet search we identified 3 Internet based calculators of spontaneous resolution rates for children with vesicoureteral reflux, of which 2 were academic affiliated and 1 was industry affiliated. We generated a random cohort of 100 hypothetical patients with a wide range of clinical characteristics and entered the data on each patient into each calculator. We then compared the results from the calculators in terms of mean predicted resolution probability and number of cases deemed likely to resolve at various cutoff probabilities. Results Mean predicted resolution probabilities were 41% and 36% (range 31% to 41%) for the 2 academic affiliated calculators and 33% for the industry affiliated calculator (p = 0.02). For some patients the calculators produced markedly different probabilities of spontaneous resolution, in some instances ranging from 24% to 89% for the same patient. At thresholds greater than 5%, 10% and 25% probability of spontaneous resolution the calculators differed significantly regarding whether cases would resolve (all p < 0.0001). Conclusions Predicted probabilities of spontaneous resolution of vesicoureteral reflux differ significantly among Internet based calculators. For certain patients, particularly those with a lower probability of spontaneous resolution, these differences can significantly influence clinical decision making. PMID:20172550

Structural and spectroscopic analysis of indole alkaloids: Molecular docking and DFT approach

NASA Astrophysics Data System (ADS)

Singh, Harshita; Singh, Swapnil; Agarwal, Parag; Tandon, Poonam; Erande, Rohan D.; Dethe, Dattatraya H.

2018-02-01

In the present study, a combined theoretical and experimental approach is used to study the structural properties as well as the activity of isoborreverine. Additionally, the results are compared with the previously reported dimethyisoberrevrine. FT‒Raman and FT‒IR spectra were recorded in the solid phase and interpreted in terms of potential energy distribution. Good consistency was found between calculated and observed spectra. Moreover, 1H and 13C NMR spectra were recorded and compared with calculated results that were nicely matched. The time-dependent density functional theory is used to find the various electronic transitions and their nature within the molecule. Additionally, the chemical reactivity parameters of isoborreverine have been calculated. The inhibitory activity was analyzed by the comparison of binding energy and binding mode of interaction of isoborreverine and dimethylisoborreverine with the anti-P-glycoprotein. The results indicate that isoborreverine and dimethylisoborreverine have good affinity to anti-P-glycoprotein, and may interact with the catalytic site of the enzyme. Furthermore, the role of Csbnd H … N intra-molecular hydrogen bond in the stability of the molecule is investigated on the basis of the topological properties of AIM theory and NBO analysis.

Locally refined block-centred finite-difference groundwater models: Evaluation of parameter sensitivity and the consequences for inverse modelling

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2002-01-01

Models with local grid refinement, as often required in groundwater models, pose special problems for model calibration. This work investigates the calculation of sensitivities and the performance of regression methods using two existing and one new method of grid refinement. The existing local grid refinement methods considered are: (a) a variably spaced grid in which the grid spacing becomes smaller near the area of interest and larger where such detail is not needed, and (b) telescopic mesh refinement (TMR), which uses the hydraulic heads or fluxes of a regional model to provide the boundary conditions for a locally refined model. The new method has a feedback between the regional and local grids using shared nodes, and thereby, unlike the TMR methods, balances heads and fluxes at the interfacing boundary. Results for sensitivities are compared for the three methods and the effect of the accuracy of sensitivity calculations are evaluated by comparing inverse modelling results. For the cases tested, results indicate that the inaccuracies of the sensitivities calculated using the TMR approach can cause the inverse model to converge to an incorrect solution.

Locally refined block-centered finite-difference groundwater models: Evaluation of parameter sensitivity and the consequences for inverse modelling and predictions

USGS Publications Warehouse

Mehl, S.; Hill, M.C.

2002-01-01

Models with local grid refinement, as often required in groundwater models, pose special problems for model calibration. This work investigates the calculation of sensitivities and performance of regression methods using two existing and one new method of grid refinement. The existing local grid refinement methods considered are (1) a variably spaced grid in which the grid spacing becomes smaller near the area of interest and larger where such detail is not needed and (2) telescopic mesh refinement (TMR), which uses the hydraulic heads or fluxes of a regional model to provide the boundary conditions for a locally refined model. The new method has a feedback between the regional and local grids using shared nodes, and thereby, unlike the TMR methods, balances heads and fluxes at the interfacing boundary. Results for sensitivities are compared for the three methods and the effect of the accuracy of sensitivity calculations are evaluated by comparing inverse modelling results. For the cases tested, results indicate that the inaccuracies of the sensitivities calculated using the TMR approach can cause the inverse model to converge to an incorrect solution.

A three-dimensional Navier-Stokes stage analysis of the flow through a compact radial turbine

NASA Technical Reports Server (NTRS)

Heidmann, James D.

1991-01-01

A steady, three dimensional Navier-Stokes average passage computer code is used to analyze the flow through a compact radial turbine stage. The code is based upon the average passage set of equations for turbomachinery, whereby the flow fields for all passages in a given blade row are assumed to be identical while retaining their three-dimensionality. A stage solution is achieved by alternating between stator and rotor calculations, while coupling the two solutions by means of a set of axisymmetric body forces which model the absent blade row. Results from the stage calculation are compared with experimental data and with results from an isolated rotor solution having axisymmetric inlet flow quantities upstream of the vacated stator space. Although the mass-averaged loss through the rotor is comparable for both solutions, the details of the loss distribution differ due to stator effects. The stage calculation predicts smaller spanwise variations in efficiency, in closer agreement with the data. The results of the study indicate that stage analyses hold promise for improved prediction of loss mechanisms in multi-blade row turbomachinery, which could lead to improved designs through the reduction of these losses.

A three-dimensional Navier-Stokes stage analysis of the flow through a compact radial turbine

NASA Technical Reports Server (NTRS)

Heidmann, James D.

1991-01-01

A steady, three-dimensional Navier-Stokes average passage computer code is used to analyze the flow through a compact radial turbine stage. The code is based upon the average passage set of equations for turbomachinery, whereby the flow fields for all passages in a given blade row are assumed to be identical while retaining their three-dimensionality. A stage solution is achieved by alternating between stator and rotor calculations, while coupling the two solutions by means of a set of axisymmetric body forces which model the absent blade row. Results from the stage calculation are compared with experimental data and with results from an isolated rotor solution having axisymmetric inlet flow quantities upstream of the vacated stator space. Although the mass-averaged loss through the rotor is comparable for both solutions, the details of the loss distribution differ due to stator effects. The stage calculation predicts smaller spanwise variations in efficiency, in closer agreement with the data. The results of the study indicate that stage analyses hold promise for improved prediction of loss mechanisms in multi-blade row turbomachinery, which could lead to improved designs through the reduction of these losses.

Assessing fracture risk in people with MS: a service development study comparing three fracture risk scoring systems

PubMed Central

Dobson, Ruth; Leddy, Sara Geraldine; Gangadharan, Sunay; Giovannoni, Gavin

2013-01-01

Objectives Suboptimal bone health is increasingly recognised as an important cause of morbidity. Multiple sclerosis (MS) has been consistently associated with an increased risk of osteoporosis and fracture. Various fracture risk screening tools have been developed, two of which are in routine use and a further one is MS-specific. We set out to compare the results obtained by these in the MS clinic population. Design This was a service development study. The 10-year risk estimates of any fracture and hip fracture generated by each of the algorithms were compared. Setting The MS clinic at the Royal London Hospital. Participants 88 patients with a confirmed diagnosis of MS. Outcome measures Mean 10-year overall fracture risk and hip fracture risk were calculated using each of the three fracture risk calculators. The number of interventions that would be required as a result of using each of these tools was also compared. Results Mean 10-year fracture risk was 4.7%, 2.3% and 7.6% using FRAX, QFracture and the MS-specific calculator, respectively (p<0.0001 for difference). The agreement between risk scoring tools was poor at all levels of fracture risk. Conclusions The agreement between these three fracture risk scoring tools is poor in the MS population. Further work is required to develop and validate an accurate fracture risk scoring system for use in MS. Trial registration This service development study was approved by the Clinical Effectiveness Department at Barts Health NHS Trust (project registration number 156/12). PMID:23482989

An assessment of some theoretical models used for the calculation of the refractive index of InXGa1-xAs

NASA Astrophysics Data System (ADS)

Engelbrecht, J. A. A.

2018-04-01

Theoretical models used for the determination of the refractive index of InXGa1-XAs are reviewed and compared. Attention is drawn to some problems experienced with some of the models. Models also extended to the mid-infrared region of the electromagnetic spectrum. Theoretical results in the mid-infrared region are then compared to previously published experimental results.

Analytical formulas for short bunch wakes in a flat dechirper

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

Bane, Karl; Stupakov, Gennady; Zagorodnov, Igor

2016-08-04

We develop analytical models of the longitudinal and transverse wakes, on and off axis for a flat, corrugated beam pipe with realistic parameters, and then compare them with numerical calculations, and generally find good agreement. These analytical “first order” formulas approximate the droop at the origin of the longitudinal wake and of the slope of the transverse wakes; they represent an improvement in accuracy over earlier, “zeroth order” formulas. In example calculations for the RadiaBeam/LCLS dechirper using typical parameters, we find a 16% droop in the energy chirp at the bunch tail compared to simpler calculations. As a result, withmore » the beam moved to 200 μm from one jaw in one dechirper section, one can achieve a 3 MV transverse kick differential over a 30 μm length.« less