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.

On calculation of a steam-water flow in a geothermal well

NASA Astrophysics Data System (ADS)

Shulyupin, A. N.; Chermoshentseva, A. A.

2013-08-01

Approaches to calculation of a steam-water flow in a geothermal well are considered. For hydraulic applications, a WELL-4 model of a steam-water well is developed. Data obtained using this model are compared with experimental data and also with calculations by similar models including the well-known HOLA model. The capacity of the A-2 well in the Mutnovskoe flash-steam field (Kamchatka half-island, Russia) after planned reconstruction is predicted.

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.

Windward Cooling: An Overlooked Factor in the Calculation of Wind Chill.

NASA Astrophysics Data System (ADS)

Osczevski, Randall J.

2000-12-01

Wind chill equivalent temperatures calculated from a recent vertical cylinder model of wind chill are several degrees colder than those calculated from a facial cooling model. The latter was based on experiments with a heated model of a face in a wind tunnel. Wind chill has sometimes been modeled as the overall heat transfer from the surface of a cylinder in cross flow, but such models average the cooling over the whole surface and thus minimize the effect of local cooling on the upwind side, particularly at low wind speeds. In this paper, a vertical cylinder model of wind chill has been modified so that just the cooling of its windward side is considered. Wind chill equivalent temperatures calculated with this new model compare favorably with those calculated by the facial cooling model.

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.

Comparison Between Surf and Multi-Shock Forest Fire High Explosive Burn Models

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

Greenfield, Nicholas Alexander

PAGOSA1 has several different burn models used to model high explosive detonation. Two of these, Multi-Shock Forest Fire and Surf, are capable of modeling shock initiation. Accurately calculating shock initiation of a high explosive is important because it is a mechanism for detonation in many accident scenarios (i.e. fragment impact). Comparing the models to pop-plot data give confidence that the models are accurately calculating detonation or lack thereof. To compare the performance of these models, pop-plots2 were created from simulations where one two cm block of PBX 9502 collides with another block of PBX 9502.

DART model for thermal conductivity of U{sub 3}Si{sub 2} aluminum dispersion fuel

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

Rest, J.; Snelgrove, J.L.; Hofman, G.L.

1995-09-01

This paper describes the primary physical models that form the basis of the DART model for calculating irradiation-induced changes in the thermal conductivity of aluminium dispersion fuel. DART calculations of fuel swelling, pore closure, and thermal conductivity are compared with measured values.

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

DIDEM - An integrated model for comparative health damage costs calculation of air pollution

NASA Astrophysics Data System (ADS)

Ravina, Marco; Panepinto, Deborah; Zanetti, Maria Chiara

2018-01-01

Air pollution represents a continuous hazard to human health. Administration, companies and population need efficient indicators of the possible effects given by a change in decision, strategy or habit. The monetary quantification of health effects of air pollution through the definition of external costs is increasingly recognized as a useful indicator to support decision and information at all levels. The development of modelling tools for the calculation of external costs can provide support to analysts in the development of consistent and comparable assessments. In this paper, the DIATI Dispersion and Externalities Model (DIDEM) is presented. The DIDEM model calculates the delta-external costs of air pollution comparing two alternative emission scenarios. This tool integrates CALPUFF's advanced dispersion modelling with the latest WHO recommendations on concentration-response functions. The model is based on the impact pathway method. It was designed to work with a fine spatial resolution and a local or national geographic scope. The modular structure allows users to input their own data sets. The DIDEM model was tested on a real case study, represented by a comparative analysis of the district heating system in Turin, Italy. Additional advantages and drawbacks of the tool are discussed in the paper. A comparison with other existing models worldwide is reported.

MODBASE, a database of annotated comparative protein structure models

PubMed Central

Pieper, Ursula; Eswar, Narayanan; Stuart, Ashley C.; Ilyin, Valentin A.; Sali, Andrej

2002-01-01

MODBASE (http://guitar.rockefeller.edu/modbase) is a relational database of annotated comparative protein structure models for all available protein sequences matched to at least one known protein structure. The models are calculated by MODPIPE, an automated modeling pipeline that relies on PSI-BLAST, IMPALA and MODELLER. MODBASE uses the MySQL relational database management system for flexible and efficient querying, and the MODVIEW Netscape plugin for viewing and manipulating multiple sequences and structures. It is updated regularly to reflect the growth of the protein sequence and structure databases, as well as improvements in the software for calculating the models. For ease of access, MODBASE is organized into different datasets. The largest dataset contains models for domains in 304 517 out of 539 171 unique protein sequences in the complete TrEMBL database (23 March 2001); only models based on significant alignments (PSI-BLAST E-value < 10–4) and models assessed to have the correct fold are included. Other datasets include models for target selection and structure-based annotation by the New York Structural Genomics Research Consortium, models for prediction of genes in the Drosophila melanogaster genome, models for structure determination of several ribosomal particles and models calculated by the MODWEB comparative modeling web server. PMID:11752309

Alternative Fuels Data Center: Tools

Science.gov Websites

Calculator Compare cost of ownership and emissions for most vehicle models. mobile Petroleum Reduction ROI and payback period for natural gas vehicles and infrastructure. AFLEET Tool Calculate a fleet's , hydrogen, or fuel cell infrastructure. GREET Fleet Footprint Calculator Calculate your fleet's petroleum

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

Ecological Footprint and Ecosystem Services Models: A Comparative Analysis of Environmental Carrying Capacity Calculation Approach in Indonesia

NASA Astrophysics Data System (ADS)

Subekti, R. M.; Suroso, D. S. A.

2018-05-01

Calculation of environmental carrying capacity can be done by various approaches. The selection of an appropriate approach determines the success of determining and applying environmental carrying capacity. This study aimed to compare the ecological footprint approach and the ecosystem services approach for calculating environmental carrying capacity. It attempts to describe two relatively new models that require further explanation if they are used to calculate environmental carrying capacity. In their application, attention needs to be paid to their respective advantages and weaknesses. Conceptually, the ecological footprint model is more complete than the ecosystem services model, because it describes the supply and demand of resources, including supportive and assimilative capacity of the environment, and measurable output through a resource consumption threshold. However, this model also has weaknesses, such as not considering technological change and resources beneath the earth’s surface, as well as the requirement to provide trade data between regions for calculating at provincial and district level. The ecosystem services model also has advantages, such as being in line with strategic environmental assessment (SEA) of ecosystem services, using spatial analysis based on ecoregions, and a draft regulation on calculation guidelines formulated by the government. Meanwhile, weaknesses are that it only describes the supply of resources, that the assessment of the different types of ecosystem services by experts tends to be subjective, and that the output of the calculation lacks a resource consumption threshold.

Tests of Si(111)-7 × 7 structural models by comparison with transmission electron diffraction patterns

NASA Astrophysics Data System (ADS)

McRae, E. G.; Petroff, P. M.

1984-11-01

Several structural models of the Si(111)-7 × 7 surface are tested by comparing calculated and observed transmission electron diffraction (TED) patterns. The models comprise "adatom" models where the unit mesh contains 12 adatoms or atom clusters in a locally (2 × 2) arrangement, and "triangle-dimer" models where the unit mesh contains 9 dimers or pairs of dimers bordering a triangular subunit of the unit mesh. The distribution of diffraction intensity among fractional-order spots is calculated kinematically and compared with TED patterns observed by Petroff and Wilson and others. No agreement is found for adatom models. Good but not perfect agreement is found for one triangle-dimer model.

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

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

Comparison of Pharmaceutical Calculations Learning Outcomes Achieved Within a Traditional Lecture or Flipped Classroom Andragogy.

PubMed

Anderson, H Glenn; Frazier, Lisa; Anderson, Stephanie L; Stanton, Robert; Gillette, Chris; Broedel-Zaugg, Kim; Yingling, Kevin

2017-05-01

Objective. To compare learning outcomes achieved from a pharmaceutical calculations course taught in a traditional lecture (lecture model) and a flipped classroom (flipped model). Methods. Students were randomly assigned to the lecture model and the flipped model. Course instructors, content, assessments, and instructional time for both models were equivalent. Overall group performance and pass rates on a standardized assessment (Pcalc OSCE) were compared at six weeks and at six months post-course completion. Results. Student mean exam scores in the flipped model were higher than those in the lecture model at six weeks and six months later. Significantly more students passed the OSCE the first time in the flipped model at six weeks; however, this effect was not maintained at six months. Conclusion. Within a 6 week course of study, use of a flipped classroom improves student pharmacy calculation skill achievement relative to a traditional lecture andragogy. Further study is needed to determine if the effect is maintained over time.

Comparison of Pharmaceutical Calculations Learning Outcomes Achieved Within a Traditional Lecture or Flipped Classroom Andragogy

PubMed Central

Frazier, Lisa; Anderson, Stephanie L.; Stanton, Robert; Gillette, Chris; Broedel-Zaugg, Kim; Yingling, Kevin

2017-01-01

Objective. To compare learning outcomes achieved from a pharmaceutical calculations course taught in a traditional lecture (lecture model) and a flipped classroom (flipped model). Methods. Students were randomly assigned to the lecture model and the flipped model. Course instructors, content, assessments, and instructional time for both models were equivalent. Overall group performance and pass rates on a standardized assessment (Pcalc OSCE) were compared at six weeks and at six months post-course completion. Results. Student mean exam scores in the flipped model were higher than those in the lecture model at six weeks and six months later. Significantly more students passed the OSCE the first time in the flipped model at six weeks; however, this effect was not maintained at six months. Conclusion. Within a 6 week course of study, use of a flipped classroom improves student pharmacy calculation skill achievement relative to a traditional lecture andragogy. Further study is needed to determine if the effect is maintained over time. PMID:28630511

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.

Simplified Model and Response Analysis for Crankshaft of Air Compressor

NASA Astrophysics Data System (ADS)

Chao-bo, Li; Jing-jun, Lou; Zhen-hai, Zhang

2017-11-01

The original model of crankshaft is simplified to the appropriateness to balance the calculation precision and calculation speed, and then the finite element method is used to analyse the vibration response of the structure. In order to study the simplification and stress concentration for crankshaft of air compressor, this paper compares calculative mode frequency and experimental mode frequency of the air compressor crankshaft before and after the simplification, the vibration response of reference point constraint conditions is calculated by using the simplified model, and the stress distribution of the original model is calculated. The results show that the error between calculative mode frequency and experimental mode frequency is controlled in less than 7%, the constraint will change the model density of the system, the position between the crank arm and the shaft appeared stress concentration, so the part of the crankshaft should be treated in the process of manufacture.

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.

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.

A Gibbs Energy Minimization Approach for Modeling of Chemical Reactions in a Basic Oxygen Furnace

NASA Astrophysics Data System (ADS)

Kruskopf, Ari; Visuri, Ville-Valtteri

2017-12-01

In modern steelmaking, the decarburization of hot metal is converted into steel primarily in converter processes, such as the basic oxygen furnace. The objective of this work was to develop a new mathematical model for top blown steel converter, which accounts for the complex reaction equilibria in the impact zone, also known as the hot spot, as well as the associated mass and heat transport. An in-house computer code of the model has been developed in Matlab. The main assumption of the model is that all reactions take place in a specified reaction zone. The mass transfer between the reaction volume, bulk slag, and metal determine the reaction rates for the species. The thermodynamic equilibrium is calculated using the partitioning of Gibbs energy (PGE) method. The activity model for the liquid metal is the unified interaction parameter model and for the liquid slag the modified quasichemical model (MQM). The MQM was validated by calculating iso-activity lines for the liquid slag components. The PGE method together with the MQM was validated by calculating liquidus lines for solid components. The results were compared with measurements from literature. The full chemical reaction model was validated by comparing the metal and slag compositions to measurements from industrial scale converter. The predictions were found to be in good agreement with the measured values. Furthermore, the accuracy of the model was found to compare favorably with the models proposed in the literature. The real-time capability of the proposed model was confirmed in test calculations.

The reduced transition probabilities for excited states of rare-earths and actinide even-even nuclei

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

Ghumman, S. S.

The theoretical B(E2) ratios have been calculated on DF, DR and Krutov models. A simple method based on the work of Arima and Iachello is used to calculate the reduced transition probabilities within SU(3) limit of IBA-I framework. The reduced E2 transition probabilities from second excited states of rare-earths and actinide even–even nuclei calculated from experimental energies and intensities from recent data, have been found to compare better with those calculated on the Krutov model and the SU(3) limit of IBA than the DR and DF models.

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.

Evaluation of fusion-evaporation cross-section calculations

NASA Astrophysics Data System (ADS)

Blank, B.; Canchel, G.; Seis, F.; Delahaye, P.

2018-02-01

Calculated fusion-evaporation cross sections from five different codes are compared to experimental data. The present comparison extents over a large range of nuclei and isotopic chains to investigate the evolution of experimental and calculated cross sections. All models more or less overestimate the experimental cross sections. We found reasonable agreement by using the geometrical average of the five model calculations and dividing the average by a factor of 11.2. More refined analyses are made for example for the 100Sn region.

Calculations of turbulent separated flows

NASA Technical Reports Server (NTRS)

Zhu, J.; Shih, T. H.

1993-01-01

A numerical study of incompressible turbulent separated flows is carried out by using two-equation turbulence models of the K-epsilon type. On the basis of realizability analysis, a new formulation of the eddy-viscosity is proposed which ensures the positiveness of turbulent normal stresses - a realizability condition that most existing two-equation turbulence models are unable to satisfy. The present model is applied to calculate two backward-facing step flows. Calculations with the standard K-epsilon model and a recently developed RNG-based K-epsilon model are also made for comparison. The calculations are performed with a finite-volume method. A second-order accurate differencing scheme and sufficiently fine grids are used to ensure the numerical accuracy of solutions. The calculated results are compared with the experimental data for both mean and turbulent quantities. The comparison shows that the present model performs quite well for separated flows.

One-Dimensional Hybrid Satellite Track Model for the Dynamics Explorer 2 (DE 2) Satellite

NASA Technical Reports Server (NTRS)

Deng, Wei; Killeen, T. L.; Burns, A. G.; Johnson, R. M.; Emery, B. A.; Roble, R. G.; Winningham, J. D.; Gary, J. B.

1995-01-01

A one-dimensional hybrid satellite track model has been developed to calculate the high-latitude thermospheric/ionospheric structure below the satellite altitude using Dynamics Explorer 2 (DE 2) satellite measurements and theory. This model is based on Emery et al. satellite track code but also includes elements of Roble et al. global mean thermosphere/ionosphere model. A number of parameterizations and data handling techniques are used to input satellite data from several DE 2 instruments into this model. Profiles of neutral atmospheric densities are determined from the MSIS-90 model and measured neutral temperatures. Measured electron precipitation spectra are used in an auroral model to calculate particle impact ionization rates below the satellite. These rates are combined with a solar ionization rate profile and used to solve the O(+) diffusion equation, with the measured electron density as an upper boundary condition. The calculated O(+) density distribution, as well as the ionization profiles, are then used in a photochemical equilibrium model to calculate the electron and molecular ion densities. The electron temperature is also calculated by solving the electron energy equation with an upper boundary condition determined by the DE 2 measurement. The model enables calculations of altitude profiles of conductivity and Joule beating rate along and below the satellite track. In a first application of the new model, a study is made of thermospheric and ionospheric structure below the DE 2 satellite for a single orbit which occurred on October 25, 1981. The field-aligned Poynting flux, which is independently obtained for this orbit, is compared with the model predictions of the height-integrated energy conversion rate. Good quantitative agreement between these two estimates has been reached. In addition, measurements taken at the incoherent scatter radar site at Chatanika (65.1 deg N, 147.4 deg W) during a DE 2 overflight are compared with the model calculations. A good agreement was found in lower thermospheric conductivities and Joule heating rate.

Modeling of the metallic port in breast tissue expanders for photon radiotherapy.

PubMed

Yoon, Jihyung; Xie, Yibo; Heins, David; Zhang, Rui

2018-03-30

The purpose of this study was to model the metallic port in breast tissue expanders and to improve the accuracy of dose calculations in a commercial photon treatment planning system (TPS). The density of the model was determined by comparing TPS calculations and ion chamber (IC) measurements. The model was further validated and compared with two widely used clinical models by using a simplified anthropomorphic phantom and thermoluminescent dosimeters (TLD) measurements. Dose perturbations and target coverage for a single postmastectomy radiotherapy (PMRT) patient were also evaluated. The dimensions of the metallic port model were determined to be 1.75 cm in diameter and 5 mm in thickness. The density of the port was adjusted to be 7.5 g/cm 3 which minimized the differences between IC measurements and TPS calculations. Using the simplified anthropomorphic phantom, we found the TPS calculated point doses based on the new model were in agreement with TLD measurements within 5.0% and were more accurate than doses calculated based on the clinical models. Based on the photon treatment plans for a real patient, we found that the metallic port has a negligible dosimetric impact on chest wall, while the port introduced significant dose shadow in skin area. The current clinical port models either overestimate or underestimate the attenuation from the metallic port, and the dose perturbation depends on the plan and the model in a complex way. TPS calculations based on our model of the metallic port showed good agreement with measurements for all cases. This new model could improve the accuracy of dose calculations for PMRT patients who have temporary tissue expanders implanted during radiotherapy and could potentially reduce the risk of complications after the treatment. © 2018 The Authors. Journal of Applied Clinical Medical Physics published by Wiley Periodicals, Inc. on behalf of American Association of Physicists in Medicine.

SU-F-T-409: Modelling of the Magnetic Port in Temporary Breast Tissue Expanders for a Treatment Planning System

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

Yoon, J; Heins, D; Zhang, R

Purpose: To model the magnetic port in the temporary breast tissue expanders and to improve accuracy of dose calculation in Pinnacle, a commercial treatment planning system (TPS). Methods: A magnetic port in the tissue expander was modeled with a radiological measurement-basis; we have determined the dimension and the density of the model by film images and ion chamber measurement under the magnetic port, respectively. The model was then evaluated for various field sizes and photon energies by comparing depth dose values calculated by TPS (using our new model) and ion chamber measurement in a water tank. Also, the model wasmore » further evaluated by using a simplified anthropomorphic phantom with realistic geometry by placing thermoluminescent dosimeters (TLD)s around the magnetic port. Dose perturbations in a real patient’s treatment plan from the new model and a current clinical model, which is based on the subjective contouring created by the dosimetrist, were also compared. Results: Dose calculations based on our model showed less than 1% difference from ion chamber measurements for various field sizes and energies under the magnetic port when the magnetic port was placed parallel to the phantom surface. When it was placed perpendicular to the phantom surface, the maximum difference was 3.5%, while average differences were less than 3.1% for all cases. For the simplified anthropomorphic phantom, the calculated point doses agreed with TLD measurements within 5.2%. By comparing with the current model which is being used in clinic by TPS, it was found that current clinical model overestimates the effect from the magnetic port. Conclusion: Our new model showed good agreement with measurement for all cases. It could potentially improve the accuracy of dose delivery to the breast cancer patients.« less

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.

Biomechanical analysis of the effect of congruence, depth and radius on the stability ratio of a simplistic 'ball-and-socket' joint model.

PubMed

Ernstbrunner, L; Werthel, J-D; Hatta, T; Thoreson, A R; Resch, H; An, K-N; Moroder, P

2016-10-01

The bony shoulder stability ratio (BSSR) allows for quantification of the bony stabilisers in vivo. We aimed to biomechanically validate the BSSR, determine whether joint incongruence affects the stability ratio (SR) of a shoulder model, and determine the correct parameters (glenoid concavity versus humeral head radius) for calculation of the BSSR in vivo. Four polyethylene balls (radii: 19.1 mm to 38.1 mm) were used to mould four fitting sockets in four different depths (3.2 mm to 19.1mm). The SR was measured in biomechanical congruent and incongruent experimental series. The experimental SR of a congruent system was compared with the calculated SR based on the BSSR approach. Differences in SR between congruent and incongruent experimental conditions were quantified. Finally, the experimental SR was compared with either calculated SR based on the socket concavity or plastic ball radius. The experimental SR is comparable with the calculated SR (mean difference 10%, sd 8%; relative values). The experimental incongruence study observed almost no differences (2%, sd 2%). The calculated SR on the basis of the socket concavity radius is superior in predicting the experimental SR (mean difference 10%, sd 9%) compared with the calculated SR based on the plastic ball radius (mean difference 42%, sd 55%). The present biomechanical investigation confirmed the validity of the BSSR. Incongruence has no significant effect on the SR of a shoulder model. In the event of an incongruent system, the calculation of the BSSR on the basis of the glenoid concavity radius is recommended.Cite this article: L. Ernstbrunner, J-D. Werthel, T. Hatta, A. R. Thoreson, H. Resch, K-N. An, P. Moroder. Biomechanical analysis of the effect of congruence, depth and radius on the stability ratio of a simplistic 'ball-and-socket' joint model. Bone Joint Res 2016;5:453-460. DOI: 10.1302/2046-3758.510.BJR-2016-0078.R1. © 2016 Ernstbrunner et al.

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.

Nonadiabatic nonradial p-mode frequencies of the standard solar model, with and without helium diffusion

NASA Technical Reports Server (NTRS)

Guenther, D. B.

1994-01-01

The nonadiabatic frequencies of a standard solar model and a solar model that includes helium diffusion are discussed. The nonadiabatic pulsation calculation includes physics that describes the losses and gains due to radiation. Radiative gains and losses are modeled in both the diffusion approximation, which is only valid in optically thick regions, and the Eddington approximation, which is valid in both optically thin and thick regions. The calculated pulsation frequencies for modes with l less than or equal to 1320 are compared to the observed spectrum of the Sun. Compared to a strictly adiabatic calculation, the nonadiabatic calculation of p-mode frequencies improves the agreement between model and observation. When helium diffusion is included in the model the frequencies of the modes that are sensitive to regions near the base of the convection zone are improved (i.e., brought into closer agreement with observation), but the agreement is made worse for other modes. Cyclic variations in the frequency spacings of the Sun as a function of frequency of n are presented as evidence for a discontinuity in the structure of the Sun, possibly located near the base of the convection zone.

Comparison of experiment with calculations using curvature-corrected zero and two equation turbulence models for a two-dimensional U-duct

NASA Astrophysics Data System (ADS)

Monson, D. J.; Seegmiller, H. L.; McConnaughey, P. K.

1990-06-01

In this paper experimental measurements are compared with Navier-Stokes calculations using seven different turbulence models for the internal flow in a two-dimensional U-duct. The configuration is representative of many internal flows of engineering interst that experience strong curvature. In an effort to improve agreement, this paper tests several versions of the two-equation k-epsilon turbulence model including the standard version, an extended version with a production range time scale, and a version that includes curvature time scales. Each is tested in its high and low Reynolds number formulations. Calculations using these new models and the original mixing length model are compared here with measurements of mean and turbulence velocities, static pressure and skin friction in the U-duct at two Reynolds numbers. The comparisons show that only the low Reynolds number version of the extended k-epsilon model does a reasonable job of predicting the important features of this flow at both Reynolds numbers tested.

Influence of wheel-rail contact modelling on vehicle dynamic simulation

NASA Astrophysics Data System (ADS)

Burgelman, Nico; Sichani, Matin Sh.; Enblom, Roger; Berg, Mats; Li, Zili; Dollevoet, Rolf

2015-08-01

This paper presents a comparison of four models of rolling contact used for online contact force evaluation in rail vehicle dynamics. Until now only a few wheel-rail contact models have been used for online simulation in multibody software (MBS). Many more models exist and their behaviour has been studied offline, but a comparative study of the mutual influence between the calculation of the creep forces and the simulated vehicle dynamics seems to be missing. Such a comparison would help researchers with the assessment of accuracy and calculation time. The contact methods investigated in this paper are FASTSIM, Linder, Kik-Piotrowski and Stripes. They are compared through a coupling between an MBS for the vehicle simulation and Matlab for the contact models. This way the influence of the creep force calculation on the vehicle simulation is investigated. More specifically this study focuses on the influence of the contact model on the simulation of the hunting motion and on the curving behaviour.

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.

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.

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.

Quantum crystallographic charge density of urea

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

Wall, Michael E.

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Quantum crystallographic charge density of urea

DOE PAGES

Wall, Michael E.

2016-06-08

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Dibaryons with Strangeness in Quark Models

NASA Astrophysics Data System (ADS)

Chen, Mei; Gong, Fang; Huang, Hongxia; Ping, Jialun

The extended quark delocalization color screening model, which incorporates Goldstone-boson-exchange with soft cutoff, and chiral quark model are employed to do a systematic dynamical calculation of six-quark systems with strangeness. The two models give similar results, although they have different attraction mechanisms. Comparing with the previous calculation of the extended quark delocalization color screening model, in which the Goldstone-bosons are introduced with hard cutoff, the present calculation obtains a little large binding energies for most of the states. However, the conclusions are the same. The calculations show that NΩ state with IJ = 1/2, 2 is a good dibaryon candidate with narrow width, and ΩΩ state with IJ = 00 is a stable dibaryon against the strong interaction. The calculations also reveal several other possible dibaryon candidates with high angular momentum, ΔΣ*(1/2, 3), ΔΞ*(1, 3), etc. These states may have too wide width to be observed experimentally.

Dynamic train-track interaction at high vehicle speeds—Modelling of wheelset dynamics and wheel rotation

NASA Astrophysics Data System (ADS)

Torstensson, P. T.; Nielsen, J. C. O.; Baeza, L.

2011-10-01

Vertical dynamic train-track interaction at high vehicle speeds is investigated in a frequency range from about 20 Hz to 2.5 kHz. The inertial effects due to wheel rotation are accounted for in the vehicle model by implementing a structural dynamics model of a rotating wheelset. Calculated wheel-rail contact forces using the flexible, rotating wheelset model are compared with contact forces based on rigid, non-rotating models. For a validation of the train-track interaction model, calculated contact forces are compared with contact forces measured using an instrumented wheelset. When the system is excited at a frequency where two different wheelset mode shapes, due to the wheel rotation, have coinciding resonance frequencies, significant differences are found in the contact forces calculated with the rotating and non-rotating wheelset models. Further, the use of a flexible, rotating wheelset model is recommended for load cases leading to large magnitude contact force components in the high-frequency range (above 1.5 kHz). In particular, the influence of the radial wheel eigenmodes with two or three nodal diameters is significant.

Bayesian Regression of Thermodynamic Models of Redox Active Materials

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

Johnston, Katherine

Finding a suitable functional redox material is a critical challenge to achieving scalable, economically viable technologies for storing concentrated solar energy in the form of a defected oxide. Demonstrating e ectiveness for thermal storage or solar fuel is largely accomplished by using a thermodynamic model derived from experimental data. The purpose of this project is to test the accuracy of our regression model on representative data sets. Determining the accuracy of the model includes parameter tting the model to the data, comparing the model using di erent numbers of param- eters, and analyzing the entropy and enthalpy calculated from themore » model. Three data sets were considered in this project: two demonstrating materials for solar fuels by wa- ter splitting and the other of a material for thermal storage. Using Bayesian Inference and Markov Chain Monte Carlo (MCMC), parameter estimation was preformed on the three data sets. Good results were achieved, except some there was some deviations on the edges of the data input ranges. The evidence values were then calculated in a variety of ways and used to compare models with di erent number of parameters. It was believed that at least one of the parameters was unnecessary and comparing evidence values demonstrated that the parameter was need on one data set and not signi cantly helpful on another. The entropy was calculated by taking the derivative in one variable and integrating over another. and its uncertainty was also calculated by evaluating the entropy over multiple MCMC samples. Afterwards, all the parts were written up as a tutorial for the Uncertainty Quanti cation Toolkit (UQTk).« less

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.

Effective UV radiation from model calculations and measurements

NASA Technical Reports Server (NTRS)

Feister, Uwe; Grewe, Rolf

1994-01-01

Model calculations have been made to simulate the effect of atmospheric ozone and geographical as well as meteorological parameters on solar UV radiation reaching the ground. Total ozone values as measured by Dobson spectrophotometer and Brewer spectrometer as well as turbidity were used as input to the model calculation. The performance of the model was tested by spectroradiometric measurements of solar global UV radiation at Potsdam. There are small differences that can be explained by the uncertainty of the measurements, by the uncertainty of input data to the model and by the uncertainty of the radiative transfer algorithms of the model itself. Some effects of solar radiation to the biosphere and to air chemistry are discussed. Model calculations and spectroradiometric measurements can be used to study variations of the effective radiation in space in space time. The comparability of action spectra and their uncertainties are also addressed.

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.

A COCHLEAR MODEL USING THE TIME-AVERAGED LAGRANGIAN AND THE PUSH-PULL MECHANISM IN THE ORGAN OF CORTI.

PubMed

Yoon, Yongjin; Puria, Sunil; Steele, Charles R

2009-09-05

In our previous work, the basilar membrane velocity V(BM) for a gerbil cochlea was calculated and compared with physiological measurements. The calculated V(BM) showed excessive phase excursion and, in the active case, a best-frequency place shift of approximately two fifths of an octave higher. Here we introduce a refined model that uses the time-averaged Lagrangian for the conservative system to resolve the phase excursion issues. To improve the overestimated best-frequency place found in the previous feed-forward active model, we implement in the new model a push-pull mechanism from the outer hair cells and phalangeal process. Using this new model, the V(BM) for the gerbil cochlea was calculated and compared with animal measurements, The results show excellent agreement for mapping the location of the maximum response to frequency, while the agreement for the response at a fixed point as a function of frequency is excellent for the amplitude and good for the phase.

A COCHLEAR MODEL USING THE TIME-AVERAGED LAGRANGIAN AND THE PUSH-PULL MECHANISM IN THE ORGAN OF CORTI

PubMed Central

YOON, YONGJIN; PURIA, SUNIL; STEELE, CHARLES R.

2010-01-01

In our previous work, the basilar membrane velocity VBM for a gerbil cochlea was calculated and compared with physiological measurements. The calculated VBM showed excessive phase excursion and, in the active case, a best-frequency place shift of approximately two fifths of an octave higher. Here we introduce a refined model that uses the time-averaged Lagrangian for the conservative system to resolve the phase excursion issues. To improve the overestimated best-frequency place found in the previous feed-forward active model, we implement in the new model a push-pull mechanism from the outer hair cells and phalangeal process. Using this new model, the VBM for the gerbil cochlea was calculated and compared with animal measurements, The results show excellent agreement for mapping the location of the maximum response to frequency, while the agreement for the response at a fixed point as a function of frequency is excellent for the amplitude and good for the phase. PMID:20485540

Estimation of Snow Particle Model Suitable for a Complex and Forested Terrain: Lessons from SnowEx

NASA Astrophysics Data System (ADS)

Gatebe, C. K.; Li, W.; Stamnes, K. H.; Poudyal, R.; Fan, Y.; Chen, N.

2017-12-01

SnowEx 2017 obtained consistent and coordinated ground and airborne remote sensing measurements over Grand Mesa in Colorado, which feature sufficient forested stands to have a range of density and height (and other forest conditions); a range of snow depth/snow water equivalent (SWE) conditions; sufficiently flat snow-covered terrain of a size comparable to airborne instrument swath widths. The Cloud Absorption Radiometer (CAR) data from SnowEx are unique and can be used to assess the accuracy of Bidirectional Reflectance-Distribution Functions (BRDFs) calculated by different snow models. These measurements provide multiple angle and multiple wavelength data needed for accurate surface BRDF characterization. Such data cannot easily be obtained by current satellite remote sensors. Compared to ground-based snow field measurements, CAR measurements minimize the effect of self-shading, and are adaptable to a wide variety of field conditions. We plan to use the CAR measurements as the validation data source for our snow modeling effort. By comparing calculated BRDF results from different snow models to CAR measurements, we can determine which model best explains the snow BRDFs, and is therefore most suitable for application to satellite remote sensing of snow parameters and surface energy budget calculations.

A Comparison Between Modeled and Measured Clear-Sky Radiative Shortwave Fluxes in Arctic Environments, with Special Emphasis on Diffuse Radiation

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

Barnard, James C.; Flynn, Donna M.

2002-10-08

The ability of the SBDART radiative transfer model to predict clear-sky diffuse and direct normal broadband shortwave irradiances is investigated. Model calculations of these quantities are compared with data from the Atmospheric Radiation Measurement (ARM) program’s Southern Great Plains (SGP) and North Slope of Alaska (NSA) sites. The model tends to consistently underestimate the direct normal irradiances at both sites by about 1%. In regards to clear-sky diffuse irradiance, the model overestimates this quantity at the SGP site in a manner similar to what has been observed in other studies (Halthore and Schwartz, 2000). The difference between the diffuse SBDARTmore » calculations and Halthore and Schwartz’s MODTRAN calculations is very small, thus demonstrating that SBDART performs similarly to MODTRAN. SBDART is then applied to the NSA site, and here it is found that the discrepancy between the model calculations and corrected diffuse measurements (corrected for daytime offsets, Dutton et al., 2001) is 0.4 W/m2 when averaged over the 12 cases considered here. Two cases of diffuse measurements from a shaded “black and white” pyranometer are also compared with the calculations and the discrepancy is again minimal. Thus, it appears as if the “diffuse discrepancy” that exists at the SGP site does not exist at the NSA sites. We cannot yet explain why the model predicts diffuse radiation well at one site but not at the other.« less

Perceptual video quality assessment in H.264 video coding standard using objective modeling.

PubMed

Karthikeyan, Ramasamy; Sainarayanan, Gopalakrishnan; Deepa, Subramaniam Nachimuthu

2014-01-01

Since usage of digital video is wide spread nowadays, quality considerations have become essential, and industry demand for video quality measurement is rising. This proposal provides a method of perceptual quality assessment in H.264 standard encoder using objective modeling. For this purpose, quality impairments are calculated and a model is developed to compute the perceptual video quality metric based on no reference method. Because of the shuttle difference between the original video and the encoded video the quality of the encoded picture gets degraded, this quality difference is introduced by the encoding process like Intra and Inter prediction. The proposed model takes into account of the artifacts introduced by these spatial and temporal activities in the hybrid block based coding methods and an objective modeling of these artifacts into subjective quality estimation is proposed. The proposed model calculates the objective quality metric using subjective impairments; blockiness, blur and jerkiness compared to the existing bitrate only calculation defined in the ITU G 1070 model. The accuracy of the proposed perceptual video quality metrics is compared against popular full reference objective methods as defined by VQEG.

A comparison of radiative transfer models for predicting the microwave emission from soils

NASA Technical Reports Server (NTRS)

Schmugge, T. J.; Choudhury, B. J.

1981-01-01

Noncoherent and coherent numerical models for predicting emission from soils are compared. Coherent models use the boundary conditions on the electric fields across the layer boundaries to calculate the radiation intensity, and noncoherent models consider radiation intensities directly. Interference may cause different results in the two approaches when coupling between soil layers in coherent models causes greater soil moisture sampling depths. Calculations performed at frequencies of 1.4 and 19.4 GHz show little difference between the models at 19.4 GHz, although differences are apparent at the lower frequency. A definition for an effective emissivity is also given for when a nonuniform temperature profile is present, and measurements made from a tower show good agreement with calculations from the coherent model.

Heavy ion track-structure calculations for radial dose in arbitrary materials

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Katz, Robert; Wilson, John W.; Dubey, Rajendra R.

1995-01-01

The delta-ray theory of track structure is compared with experimental data for the radial dose from heavy ion irradiation. The effects of electron transmission and the angular dependence of secondary electron ejection are included in the calculations. Several empirical formulas for electron range and energy are compared in a wide variety of materials in order to extend the application of the track-structure theory. The model of Rudd for the secondary electron-spectrum in proton collisions, which is based on a modified classical kinematics binary encounter model at high energies and a molecular promotion model at low energies, is employed. For heavier projectiles, the secondary electron spectrum is found by scaling the effective charge. Radial dose calculations for carbon, water, silicon, and gold are discussed. The theoretical data agreed well with the experimental data.

Sensitivity of atmospheric muon flux calculation to low energy hadronic interaction models

NASA Astrophysics Data System (ADS)

Djemil, T.; Attallah, R.; Capdevielle, J. N.

2007-10-01

We investigate in this paper the impact of some up-to-date hadronic interaction models on the calculation of the atmospheric muon flux. Calculations are carried out with the air shower simulation code CORSIKA in combination with the hadronic interaction models FLUKA and UrQMD below 80 GeV/nucleon and NEXUS elsewhere. We also examine the atmospheric effects using two different parametrizations of the US standard atmosphere. The cosmic ray spectra of protons and α particles, the only primary particles considered here, are taken according to the force field model which describes properly solar modulation. Numerical results are compared with the BESS-2001 experimental data.

Comparative Protein Structure Modeling Using MODELLER

PubMed Central

Webb, Benjamin; Sali, Andrej

2016-01-01

Comparative protein structure modeling predicts the three-dimensional structure of a given protein sequence (target) based primarily on its alignment to one or more proteins of known structure (templates). The prediction process consists of fold assignment, target-template alignment, model building, and model evaluation. This unit describes how to calculate comparative models using the program MODELLER and how to use the ModBase database of such models, and discusses all four steps of comparative modeling, frequently observed errors, and some applications. Modeling lactate dehydrogenase from Trichomonas vaginalis (TvLDH) is described as an example. The download and installation of the MODELLER software is also described. PMID:27322406

A Simple Sensor Model for THUNDER Actuators

NASA Technical Reports Server (NTRS)

Campbell, Joel F.; Bryant, Robert G.

2009-01-01

A quasi-static (low frequency) model is developed for THUNDER actuators configured as displacement sensors based on a simple Raleigh-Ritz technique. This model is used to calculate charge as a function of displacement. Using this and the calculated capacitance, voltage vs. displacement and voltage vs. electrical load curves are generated and compared with measurements. It is shown this model gives acceptable results and is useful for determining rough estimates of sensor output for various loads, laminate configurations and thicknesses.

A Monte Carlo calculation model of electronic portal imaging device for transit dosimetry through heterogeneous media

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

Yoon, Jihyung; Jung, Jae Won, E-mail: jungj@ecu.edu; Kim, Jong Oh

2016-05-15

Purpose: To develop and evaluate a fast Monte Carlo (MC) dose calculation model of electronic portal imaging device (EPID) based on its effective atomic number modeling in the XVMC code. Methods: A previously developed EPID model, based on the XVMC code by density scaling of EPID structures, was modified by additionally considering effective atomic number (Z{sub eff}) of each structure and adopting a phase space file from the EGSnrc code. The model was tested under various homogeneous and heterogeneous phantoms and field sizes by comparing the calculations in the model with measurements in EPID. In order to better evaluate themore » model, the performance of the XVMC code was separately tested by comparing calculated dose to water with ion chamber (IC) array measurement in the plane of EPID. Results: In the EPID plane, calculated dose to water by the code showed agreement with IC measurements within 1.8%. The difference was averaged across the in-field regions of the acquired profiles for all field sizes and phantoms. The maximum point difference was 2.8%, affected by proximity of the maximum points to penumbra and MC noise. The EPID model showed agreement with measured EPID images within 1.3%. The maximum point difference was 1.9%. The difference dropped from the higher value of the code by employing the calibration that is dependent on field sizes and thicknesses for the conversion of calculated images to measured images. Thanks to the Z{sub eff} correction, the EPID model showed a linear trend of the calibration factors unlike those of the density-only-scaled model. The phase space file from the EGSnrc code sharpened penumbra profiles significantly, improving agreement of calculated profiles with measured profiles. Conclusions: Demonstrating high accuracy, the EPID model with the associated calibration system may be used for in vivo dosimetry of radiation therapy. Through this study, a MC model of EPID has been developed, and their performance has been rigorously investigated for transit dosimetry.« less

A comparison of total reaction cross section models used in particle and heavy ion transport codes

NASA Astrophysics Data System (ADS)

Sihver, Lembit; Lantz, M.; Takechi, M.; Kohama, A.; Ferrari, A.; Cerutti, F.; Sato, T.

To be able to calculate the nucleon-nucleus and nucleus-nucleus total reaction cross sections with precision is very important for studies of basic nuclear properties, e.g. nuclear structure. This is also of importance for particle and heavy ion transport calculations because, in all particle and heavy ion transport codes, the probability function that a projectile particle will collide within a certain distance x in the matter depends on the total reaction cross sections. Furthermore, the total reaction cross sections will also scale the calculated partial fragmentation cross sections. It is therefore crucial that accurate total reaction cross section models are used in the transport calculations. In this paper, different models for calculating nucleon-nucleus and nucleus-nucleus total reaction cross sections are compared and discussed.

A kinematic model to assess spinal motion during walking.

PubMed

Konz, Regina J; Fatone, Stefania; Stine, Rebecca L; Ganju, Aruna; Gard, Steven A; Ondra, Stephen L

2006-11-15

A 3-dimensional multi-segment kinematic spine model was developed for noninvasive analysis of spinal motion during walking. Preliminary data from able-bodied ambulators were collected and analyzed using the model. Neither the spine's role during walking nor the effect of surgical spinal stabilization on gait is fully understood. Typically, gait analysis models disregard the spine entirely or regard it as a single rigid structure. Data on regional spinal movements, in conjunction with lower limb data, associated with walking are scarce. KinTrak software (Motion Analysis Corp., Santa Rosa, CA) was used to create a biomechanical model for analysis of 3-dimensional regional spinal movements. Measuring known angles from a mechanical model and comparing them to the calculated angles validated the kinematic model. Spine motion data were collected from 10 able-bodied adults walking at 5 self-selected speeds. These results were compared to data reported in the literature. The uniaxial angles measured on the mechanical model were within 5 degrees of the calculated kinematic model angles, and the coupled angles were within 2 degrees. Regional spine kinematics from able-bodied subjects calculated with this model compared well to data reported by other authors. A multi-segment kinematic spine model has been developed and validated for analysis of spinal motion during walking. By understanding the spine's role during ambulation and the cause-and-effect relationship between spine motion and lower limb motion, preoperative planning may be augmented to restore normal alignment and balance with minimal negative effects on walking.

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.

Verification of an Analytical Method for Measuring Crystal Nucleation Rates in Glasses from DTA Data

NASA Technical Reports Server (NTRS)

Ranasinghe, K. S.; Wei, P. F.; Kelton, K. F.; Ray, C. S.; Day, D. E.

2004-01-01

A recently proposed analytical (DTA) method for estimating the nucleation rates in glasses has been evaluated by comparing experimental data with numerically computed nucleation rates for a model lithium disilicate glass. The time and temperature dependent nucleation rates were predicted using the model and compared with those values from an analysis of numerically calculated DTA curves. The validity of the numerical approach was demonstrated earlier by a comparison with experimental data. The excellent agreement between the nucleation rates from the model calculations and fiom the computer generated DTA data demonstrates the validity of the proposed analytical DTA method.

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.

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

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.

Development of virtual patient models for permanent implant brachytherapy Monte Carlo dose calculations: interdependence of CT image artifact mitigation and tissue assignment.

PubMed

Miksys, N; Xu, C; Beaulieu, L; Thomson, R M

2015-08-07

This work investigates and compares CT image metallic artifact reduction (MAR) methods and tissue assignment schemes (TAS) for the development of virtual patient models for permanent implant brachytherapy Monte Carlo (MC) dose calculations. Four MAR techniques are investigated to mitigate seed artifacts from post-implant CT images of a homogeneous phantom and eight prostate patients: a raw sinogram approach using the original CT scanner data and three methods (simple threshold replacement (STR), 3D median filter, and virtual sinogram) requiring only the reconstructed CT image. Virtual patient models are developed using six TAS ranging from the AAPM-ESTRO-ABG TG-186 basic approach of assigning uniform density tissues (resulting in a model not dependent on MAR) to more complex models assigning prostate, calcification, and mixtures of prostate and calcification using CT-derived densities. The EGSnrc user-code BrachyDose is employed to calculate dose distributions. All four MAR methods eliminate bright seed spot artifacts, and the image-based methods provide comparable mitigation of artifacts compared with the raw sinogram approach. However, each MAR technique has limitations: STR is unable to mitigate low CT number artifacts, the median filter blurs the image which challenges the preservation of tissue heterogeneities, and both sinogram approaches introduce new streaks. Large local dose differences are generally due to differences in voxel tissue-type rather than mass density. The largest differences in target dose metrics (D90, V100, V150), over 50% lower compared to the other models, are when uncorrected CT images are used with TAS that consider calcifications. Metrics found using models which include calcifications are generally a few percent lower than prostate-only models. Generally, metrics from any MAR method and any TAS which considers calcifications agree within 6%. Overall, the studied MAR methods and TAS show promise for further retrospective MC dose calculation studies for various permanent implant brachytherapy treatments.

Trace metal speciation in natural waters: Computational vs. analytical

USGS Publications Warehouse

Nordstrom, D. Kirk

1996-01-01

Improvements in the field sampling, preservation, and determination of trace metals in natural waters have made many analyses more reliable and less affected by contamination. The speciation of trace metals, however, remains controversial. Chemical model speciation calculations do not necessarily agree with voltammetric, ion exchange, potentiometric, or other analytical speciation techniques. When metal-organic complexes are important, model calculations are not usually helpful and on-site analytical separations are essential. Many analytical speciation techniques have serious interferences and only work well for a limited subset of water types and compositions. A combined approach to the evaluation of speciation could greatly reduce these uncertainties. The approach proposed would be to (1) compare and contrast different analytical techniques with each other and with computed speciation, (2) compare computed trace metal speciation with reliable measurements of solubility, potentiometry, and mean activity coefficients, and (3) compare different model calculations with each other for the same set of water analyses, especially where supplementary data on speciation already exist. A comparison and critique of analytical with chemical model speciation for a range of water samples would delineate the useful range and limitations of these different approaches to speciation. Both model calculations and analytical determinations have useful and different constraints on the range of possible speciation such that they can provide much better insight into speciation when used together. Major discrepancies in the thermodynamic databases of speciation models can be evaluated with the aid of analytical speciation, and when the thermodynamic models are highly consistent and reliable, the sources of error in the analytical speciation can be evaluated. Major thermodynamic discrepancies also can be evaluated by simulating solubility and activity coefficient data and testing various chemical models for their range of applicability. Until a comparative approach such as this is taken, trace metal speciation will remain highly uncertain and controversial.

Neutron flux and power in RTP core-15

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

Rabir, Mohamad Hairie, E-mail: m-hairie@nuclearmalaysia.gov.my; Zin, Muhammad Rawi Md; Usang, Mark Dennis

PUSPATI TRIGA Reactor achieved initial criticality on June 28, 1982. The reactor is designed to effectively implement the various fields of basic nuclear research, manpower training, and production of radioisotopes. This paper describes the reactor parameters calculation for the PUSPATI TRIGA REACTOR (RTP); focusing on the application of the developed reactor 3D model for criticality calculation, analysis of power and neutron flux distribution of TRIGA core. The 3D continuous energy Monte Carlo code MCNP was used to develop a versatile and accurate full model of the TRIGA reactor. The model represents in detailed all important components of the core withmore » literally no physical approximation. The consistency and accuracy of the developed RTP MCNP model was established by comparing calculations to the available experimental results and TRIGLAV code calculation.« less

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.

Comparison of three GIS-based models for predicting rockfall runout zones at a regional scale

NASA Astrophysics Data System (ADS)

Dorren, Luuk K. A.; Seijmonsbergen, Arie C.

2003-11-01

Site-specific information about the level of protection that mountain forests provide is often not available for large regions. Information regarding rockfalls is especially scarce. The most efficient way to obtain information about rockfall activity and the efficacy of protection forests at a regional scale is to use a simulation model. At present, it is still unknown which forest parameters could be incorporated best in such models. Therefore, the purpose of this study was to test and evaluate a model for rockfall assessment at a regional scale in which simple forest stand parameters, such as the number of trees per hectare and the diameter at breast height, are incorporated. Therefore, a newly developed Geographical Information System (GIS)-based distributed model is compared with two existing rockfall models. The developed model is the only model that calculates the rockfall velocity on the basis of energy loss due to collisions with trees and on the soil surface. The two existing models calculate energy loss over the distance between two cell centres, while the newly developed model is able to calculate multiple bounces within a pixel. The patterns of rockfall runout zones produced by the three models are compared with patterns of rockfall deposits derived from geomorphological field maps. Furthermore, the rockfall velocities modelled by the three models are compared. It is found that the models produced rockfall runout zone maps with rather similar accuracies. However, the developed model performs best on forested hillslopes and it also produces velocities that match best with field estimates on both forested and nonforested hillslopes irrespective of the slope gradient.

Vehicle - Bridge interaction, comparison of two computing models

NASA Astrophysics Data System (ADS)

Melcer, Jozef; Kuchárová, Daniela

2017-07-01

The paper presents the calculation of the bridge response on the effect of moving vehicle moves along the bridge with various velocities. The multi-body plane computing model of vehicle is adopted. The bridge computing models are created in two variants. One computing model represents the bridge as the Bernoulli-Euler beam with continuously distributed mass and the second one represents the bridge as the lumped mass model with 1 degrees of freedom. The mid-span bridge dynamic deflections are calculated for both computing models. The results are mutually compared and quantitative evaluated.

Effects of engine emissions from high-speed civil transport aircraft: A two-dimensional modeling study, part 2

NASA Technical Reports Server (NTRS)

Ko, Malcolm K. W.; Weisenstein, Debra K.; Sze, Nein Dak; Shia, Run-Lie; Rodriguez, Jose M.; Heisey, Curtis

1991-01-01

The AER two-dimensional chemistry-transport model is used to study the effect of supersonic and subsonic aircraft operation in the 2010 atmosphere on stratospheric ozone (O3). The results show that: (1) the calculated O3 response is smaller in the 2010 atmosphere compared to previous calculations performed in the 1980 atmosphere; (2) with the emissions provided, the calculated decrease in O3 column is less than 1 percent; and (3) the effect of model grid resolution on O3 response is small provided that the physics is not modified.

Comparative evaluation of different methods for calculation of cerebral blood flow (CBF) in nonanesthetized rabbits

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

Angelini, G.; Lanza, E.; Rozza Dionigi, A.

1983-05-01

The measurement of cerebral blood flow (CBF) by the extracranial detection of the radioactivity of /sup 133/Xe injected into an internal carotid artery has proved to be of considerable value for the investigation of cerebral circulation in conscious rabbits. Methods are described for calculating CBF from the curves of clearance of /sup 133/Xe, and include exponential analysis (two-component model), initial slope, and stochastic method. The different methods of curve analysis were compared in order to evaluate the fitness with the theoretical model. The initial slope and stochastic methods, compared with the biexponential model, underestimate the CBF by 35% and 46%more » respectively. Furthermore, the validity of recording the clearance curve for 10 min was tested by comparing these CBF values with those obtained from the whole curve. CBF values calculated with the shortened procedure are overestimated by 17%. A correlation exists between the ''10 min'' CBF values and the CBF calculated from the whole curve; in spite of that, the values are not accurate for limited animal populations or for single animals. The extent of the two main compartments into which the CBF is divided was also measured. There is no correlation between CBF values and the extent of the relative compartment. This fact suggests that these two parameters correspond to different biological entities.« less

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.

Precipitating Condensation Clouds in Substellar Atmospheres

NASA Technical Reports Server (NTRS)

Ackerman, Andrew S.; Marley, Mark S.; Gore, Warren J. (Technical Monitor)

2000-01-01

We present a method to calculate vertical profiles of particle size distributions in condensation clouds of giant planets and brown dwarfs. The method assumes a balance between turbulent diffusion and precipitation in horizontally uniform cloud decks. Calculations for the Jovian ammonia cloud are compared with previous methods. An adjustable parameter describing the efficiency of precipitation allows the new model to span the range of predictions from previous models. Calculations for the Jovian ammonia cloud are found to be consistent with observational constraints. Example calculations are provided for water, silicate, and iron clouds on brown dwarfs and on a cool extrasolar giant planet.

Deformed shell model study of event rates for WIMP-73Ge scattering

NASA Astrophysics Data System (ADS)

Sahu, R.; Kota, V. K. B.

2017-12-01

The event detection rates for the Weakly Interacting Massive Particles (WIMP) (a dark matter candidate) are calculated with 73Ge as the detector. The calculations are performed within the deformed shell model (DSM) based on Hartree-Fock states. First, the energy levels and magnetic moment for the ground state and two low-lying positive parity states for this nucleus are calculated and compared with experiment. The agreement is quite satisfactory. Then the nuclear wave functions are used to investigate the elastic and inelastic scattering of WIMP from 73Ge; inelastic scattering, especially for the 9/2+ → 5/2+ transition, is studied for the first time. The nuclear structure factors which are independent of supersymmetric model are also calculated as a function of WIMP mass. The event rates are calculated for a given set of nucleonic current parameters. The calculation shows that 73Ge is a good detector for detecting dark matter.

The importance of the external potential on group electronegativity.

PubMed

Leyssens, Tom; Geerlings, Paul; Peeters, Daniel

2005-11-03

The electronegativity of groups placed in a molecular environment is obtained using CCSD calculations of the electron affinity and ionization energy. A point charge model is used as an approximation of the molecular environment. The electronegativity values obtained in the presence of a point charge model are compared to the isolated group property to estimate the importance of the external potential on the group's electronegativity. The validity of the "group in molecule" electronegativities is verified by comparing EEM (electronegativity equalization method) charge transfer values to the explicitly calculated natural population analysis (NPA) ones, as well as by comparing the variation in electronegativity between the isolated functional group and the functional group in the presence of a modeled environment with the variation based on a perturbation expansion of the chemical potential.

Nuclear structure and weak rates of heavy waiting point nuclei under rp-process conditions

NASA Astrophysics Data System (ADS)

Nabi, Jameel-Un; Böyükata, Mahmut

2017-01-01

The structure and the weak interaction mediated rates of the heavy waiting point (WP) nuclei 80Zr, 84Mo, 88Ru, 92Pd and 96Cd along N = Z line were studied within the interacting boson model-1 (IBM-1) and the proton-neutron quasi-particle random phase approximation (pn-QRPA). The energy levels of the N = Z WP nuclei were calculated by fitting the essential parameters of IBM-1 Hamiltonian and their geometric shapes were predicted by plotting potential energy surfaces (PESs). Half-lives, continuum electron capture rates, positron decay rates, electron capture cross sections of WP nuclei, energy rates of β-delayed protons and their emission probabilities were later calculated using the pn-QRPA. The calculated Gamow-Teller strength distributions were compared with previous calculation. We present positron decay and continuum electron capture rates on these WP nuclei under rp-process conditions using the same model. For the rp-process conditions, the calculated total weak rates are twice the Skyrme HF+BCS+QRPA rates for 80Zr. For remaining nuclei the two calculations compare well. The electron capture rates are significant and compete well with the corresponding positron decay rates under rp-process conditions. The finding of the present study supports that electron capture rates form an integral part of the weak rates under rp-process conditions and has an important role for the nuclear model calculations.

Fast modeling of flux trapping cascaded explosively driven magnetic flux compression generators.

PubMed

Wang, Yuwei; Zhang, Jiande; Chen, Dongqun; Cao, Shengguang; Li, Da; Liu, Chebo

2013-01-01

To predict the performance of flux trapping cascaded flux compression generators, a calculation model based on an equivalent circuit is investigated. The system circuit is analyzed according to its operation characteristics in different steps. Flux conservation coefficients are added to the driving terms of circuit differential equations to account for intrinsic flux losses. To calculate the currents in the circuit by solving the circuit equations, a simple zero-dimensional model is used to calculate the time-varying inductance and dc resistance of the generator. Then a fast computer code is programmed based on this calculation model. As an example, a two-staged flux trapping generator is simulated by using this computer code. Good agreements are achieved by comparing the simulation results with the measurements. Furthermore, it is obvious that this fast calculation model can be easily applied to predict performances of other flux trapping cascaded flux compression generators with complex structures such as conical stator or conical armature sections and so on for design purpose.

Monte Carlo modeling of a 6 and 18 MV Varian Clinac medical accelerator for in-field and out-of-field dose calculations: development and validation

PubMed Central

Bednarz, Bryan; Xu, X George

2012-01-01

There is a serious and growing concern about the increased risk of radiation-induced second cancers and late tissue injuries associated with radiation treatment. To better understand and to more accurately quantify non-target organ doses due to scatter and leakage radiation from medical accelerators, a detailed Monte Carlo model of the medical linear accelerator is needed. This paper describes the development and validation of a detailed accelerator model of the Varian Clinac operating at 6 and 18 MV beam energies. Over 100 accelerator components have been defined and integrated using the Monte Carlo code MCNPX. A series of in-field and out-of-field dose validation studies were performed. In-field dose distributions calculated using the accelerator models were tuned to match measurement data that are considered the de facto ‘gold standard’ for the Varian Clinac accelerator provided by the manufacturer. Field sizes of 4 cm × 4 cm, 10 cm × 10 cm, 20 cm × 20 cm and 40 cm × 40 cm were considered. The local difference between calculated and measured dose on the percent depth dose curve was less than 2% for all locations. The local difference between calculated and measured dose on the dose profile curve was less than 2% in the plateau region and less than 2 mm in the penumbra region for all locations. Out-of-field dose profiles were calculated and compared to measurement data for both beam energies for field sizes of 4 cm × 4 cm, 10 cm × 10 cm and 20 cm × 20 cm. For all field sizes considered in this study, the average local difference between calculated and measured dose for the 6 and 18 MV beams was 14 and 16%, respectively. In addition, a method for determining neutron contamination in the 18 MV operating model was validated by comparing calculated in-air neutron fluence with reported calculations and measurements. The average difference between calculated and measured neutron fluence was 20%. As one of the most detailed accelerator models for both in-field and out-of-field dose calculations, the model will be combined with anatomically realistic computational patient phantoms into a computational framework to calculate non-target organ doses to patients from various radiation treatment plans. PMID:19141879

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.

Comparison between phenomenological and ab-initio reaction and relaxation models in DSMC

NASA Astrophysics Data System (ADS)

Sebastião, Israel B.; Kulakhmetov, Marat; Alexeenko, Alina

2016-11-01

New state-specific vibrational-translational energy exchange and dissociation models, based on ab-initio data, are implemented in direct simulation Monte Carlo (DSMC) method and compared to the established Larsen-Borgnakke (LB) and total collision energy (TCE) phenomenological models. For consistency, both the LB and TCE models are calibrated with QCT-calculated O2+O data. The model comparison test cases include 0-D thermochemical relaxation under adiabatic conditions and 1-D normal shockwave calculations. The results show that both the ME-QCT-VT and LB models can reproduce vibrational relaxation accurately but the TCE model is unable to reproduce nonequilibrium rates even when it is calibrated to accurate equilibrium rates. The new reaction model does capture QCT-calculated nonequilibrium rates. For all investigated cases, we discuss the prediction differences based on the new model features.

Improved Ground Hydrology Calculations for Global Climate Models (GCMs): Soil Water Movement and Evapotranspiration.

NASA Astrophysics Data System (ADS)

Abramopoulos, F.; Rosenzweig, C.; Choudhury, B.

1988-09-01

A physically based ground hydrology model is developed to improve the land-surface sensible and latent heat calculations in global climate models (GCMs). The processes of transpiration, evaporation from intercepted precipitation and dew, evaporation from bare soil, infiltration, soil water flow, and runoff are explicitly included in the model. The amount of detail in the hydrologic calculations is restricted to a level appropriate for use in a GCM, but each of the aforementioned processes is modeled on the basis of the underlying physical principles. Data from the Goddard Institute for Space Studies (GISS) GCM are used as inputs for off-line tests of the ground hydrology model in four 8° × 10° regions (Brazil, Sahel, Sahara, and India). Soil and vegetation input parameters are calculated as area-weighted means over the 8° × 10° gridhox. This compositing procedure is tested by comparing resulting hydrological quantities to ground hydrology model calculations performed on the 1° × 1° cells which comprise the 8° × 10° gridbox. Results show that the compositing procedure works well except in the Sahel where lower soil water levels and a heterogeneous land surface produce more variability in hydrological quantities, indicating that a resolution better than 8° × 10° is needed for that region. Modeled annual and diurnal hydrological cycles compare well with observations for Brazil, where real world data are available. The sensitivity of the ground hydrology model to several of its input parameters was tested; it was found to be most sensitive to the fraction of land covered by vegetation and least sensitive to the soil hydraulic conductivity and matric potential.

Intrinsic frame transport for a model of nematic liquid crystal

NASA Astrophysics Data System (ADS)

Cozzini, S.; Rull, L. F.; Ciccotti, G.; Paolini, G. V.

1997-02-01

We present a computer simulation study of the dynamical properties of a nematic liquid crystal model. The diffusional motion of the nematic director is taken into account in our calculations in order to give a proper estimate of the transport coefficients. Differently from other groups we do not attempt to stabilize the director through rigid constraints or applied external fields. We instead define an intrinsic frame which moves along with the director at each step of the simulation. The transport coefficients computed in the intrinsic frame are then compared against the ones calculated in the fixed laboratory frame, to show the inadequacy of the latter for systems with less than 500 molecules. Using this general scheme on the Gay-Berne liquid crystal model, we evidence the natural motion of the director and attempt to quantify its intrinsic time scale and size dependence. Through extended simulations of systems of different size we calculate the diffusion and viscosity coefficients of this model and compare our results with values previously obtained with fixed director.

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.

Effect of resonance decay on conserved number fluctuations in a hadron resonance gas model

NASA Astrophysics Data System (ADS)

Mishra, D. K.; Garg, P.; Netrakanti, P. K.; Mohanty, A. K.

2016-07-01

We study the effect of charged secondaries coming from resonance decay on the net-baryon, net-charge, and net-strangeness fluctuations in high-energy heavy-ion collisions within the hadron resonance gas (HRG) model. We emphasize the importance of including weak decays along with other resonance decays in the HRG, while comparing with the experimental observables. The effect of kinematic cuts on resonances and primordial particles on the conserved number fluctuations are also studied. The HRG model calculations with the inclusion of resonance decays and kinematical cuts are compared with the recent experimental data from STAR and PHENIX experiments. We find good agreement between our model calculations and the experimental measurements for both net-proton and net-charge distributions.

Comparative Study of the Volumetric Methods Calculation Using GNSS Measurements

NASA Astrophysics Data System (ADS)

Şmuleac, Adrian; Nemeş, Iacob; Alina Creţan, Ioana; Sorina Nemeş, Nicoleta; Şmuleac, Laura

2017-10-01

This paper aims to achieve volumetric calculations for different mineral aggregates using different methods of analysis and also comparison of results. To achieve these comparative studies and presentation were chosen two software licensed, namely TopoLT 11.2 and Surfer 13. TopoLT program is a program dedicated to the development of topographic and cadastral plans. 3D terrain model, level courves and calculation of cut and fill volumes, including georeferencing of images. The program Surfer 13 is produced by Golden Software, in 1983 and is active mainly used in various fields such as agriculture, construction, geophysical, geotechnical engineering, GIS, water resources and others. It is also able to achieve GRID terrain model, to achieve the density maps using the method of isolines, volumetric calculations, 3D maps. Also, it can read different file types, including SHP, DXF and XLSX. In these paper it is presented a comparison in terms of achieving volumetric calculations using TopoLT program by two methods: a method where we choose a 3D model both for surface as well as below the top surface and a 3D model in which we choose a 3D terrain model for the bottom surface and another 3D model for the top surface. The comparison of the two variants will be made with data obtained from the realization of volumetric calculations with the program Surfer 13 generating GRID terrain model. The topographical measurements were performed with equipment from Leica GPS 1200 Series. Measurements were made using Romanian position determination system - ROMPOS which ensures accurate positioning of reference and coordinates ETRS through the National Network of GNSS Permanent Stations. GPS data processing was performed with the program Leica Geo Combined Office. For the volumetric calculating the GPS used point are in 1970 stereographic projection system and for the altitude the reference is 1975 the Black Sea projection system.

A methodology for spectral wave model evaluation

NASA Astrophysics Data System (ADS)

Siqueira, S. A.; Edwards, K. L.; Rogers, W. E.

2017-12-01

Model evaluation is accomplished by comparing bulk parameters (e.g., significant wave height, energy period, and mean square slope (MSS)) calculated from the model energy spectra with those calculated from buoy energy spectra. Quality control of the observed data and choice of the frequency range from which the bulk parameters are calculated are critical steps in ensuring the validity of the model-data comparison. The compared frequency range of each observation and the analogous model output must be identical, and the optimal frequency range depends in part on the reliability of the observed spectra. National Data Buoy Center 3-m discus buoy spectra are unreliable above 0.3 Hz due to a non-optimal buoy response function correction. As such, the upper end of the spectrum should not be included when comparing a model to these data. Bioufouling of Waverider buoys must be detected, as it can harm the hydrodynamic response of the buoy at high frequencies, thereby rendering the upper part of the spectrum unsuitable for comparison. An important consideration is that the intentional exclusion of high frequency energy from a validation due to data quality concerns (above) can have major implications for validation exercises, especially for parameters such as the third and fourth moments of the spectrum (related to Stokes drift and MSS, respectively); final conclusions can be strongly altered. We demonstrate this by comparing outcomes with and without the exclusion, in a case where a Waverider buoy is believed to be free of biofouling. Determination of the appropriate frequency range is not limited to the observed spectra. Model evaluation involves considering whether all relevant frequencies are included. Guidance to make this decision is based on analysis of observed spectra. Two model frequency lower limits were considered. Energy in the observed spectrum below the model lower limit was calculated for each. For locations where long swell is a component of the wave climate, omitting the energy in the frequency band between the two lower limits tested can lead to an incomplete characterization of model performance. This methodology was developed to aid in selecting a comparison frequency range that does not needlessly increase computational expense and does not exclude energy to the detriment of model performance analysis.

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

PubMed

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C; Joyce, Kevin P; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing ([Formula: see text] for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining [Formula: see text] compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to [Formula: see text]. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple [Formula: see text] correction improved agreement with experiment from [Formula: see text] to [Formula: see text], despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

NASA Astrophysics Data System (ADS)

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C.; Joyce, Kevin P.; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing (R=0.98 for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining R=0.73 compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to R=0.93. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple pK_{ {a}} correction improved agreement with experiment from R=0.54 to R=0.66, despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

Multiple-scattering model for inclusive proton production in heavy ion collisions

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.

1994-01-01

A formalism is developed for evaluating the momentum distribution for proton production in nuclear abrasion during heavy ion collisions using the Glauber multiple-scattering series. Several models for the one-body density matrix of nuclei are considered for performing numerical calculations. Calculations for the momentum distribution of protons in abrasion are compared with experimental data for inclusive proton production.

Study of cosmic ray interaction model based on atmospheric muons for the neutrino flux calculation

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

Sanuki, T.; Honda, M.; Kajita, T.

2007-02-15

We have studied the hadronic interaction for the calculation of the atmospheric neutrino flux by summarizing the accurately measured atmospheric muon flux data and comparing with simulations. We find the atmospheric muon and neutrino fluxes respond to errors in the {pi}-production of the hadronic interaction similarly, and compare the atmospheric muon flux calculated using the HKKM04 [M. Honda, T. Kajita, K. Kasahara, and S. Midorikawa, Phys. Rev. D 70, 043008 (2004).] code with experimental measurements. The {mu}{sup +}+{mu}{sup -} data show good agreement in the 1{approx}30 GeV/c range, but a large disagreement above 30 GeV/c. The {mu}{sup +}/{mu}{sup -} ratiomore » shows sizable differences at lower and higher momenta for opposite directions. As the disagreements are considered to be due to assumptions in the hadronic interaction model, we try to improve it phenomenologically based on the quark parton model. The improved interaction model reproduces the observed muon flux data well. The calculation of the atmospheric neutrino flux will be reported in the following paper [M. Honda et al., Phys. Rev. D 75, 043006 (2007).].« less

GHI calculation sensitivity on microphysics, land- and cumulus parameterization in WRF over the Reunion Island

NASA Astrophysics Data System (ADS)

De Meij, A.; Vinuesa, J.-F.; Maupas, V.

2018-05-01

The sensitivity of different microphysics and dynamics schemes on calculated global horizontal irradiation (GHI) values in the Weather Research Forecasting (WRF) model is studied. 13 sensitivity simulations were performed for which the microphysics, cumulus parameterization schemes and land surface models were changed. Firstly we evaluated the model's performance by comparing calculated GHI values for the Base Case with observations for the Reunion Island for 2014. In general, the model calculates the largest bias during the austral summer. This indicates that the model is less accurate in timing the formation and dissipation of clouds during the summer, when higher water vapor quantities are present in the atmosphere than during the austral winter. Secondly, the model sensitivity on changing the microphysics, cumulus parameterization and land surface models on calculated GHI values is evaluated. The sensitivity simulations showed that changing the microphysics from the Thompson scheme (or Single-Moment 6-class scheme) to the Morrison double-moment scheme, the relative bias improves from 45% to 10%. The underlying reason for this improvement is that the Morrison double-moment scheme predicts the mass and number concentrations of five hydrometeors, which help to improve the calculation of the densities, size and lifetime of the cloud droplets. While the single moment schemes only predicts the mass for less hydrometeors. Changing the cumulus parameterization schemes and land surface models does not have a large impact on GHI calculations.

Calculation of turbulence-driven secondary motion in ducts with arbitrary cross section

NASA Technical Reports Server (NTRS)

Demuren, A. O.

1989-01-01

Calculation methods for turbulent duct flows are generalized for ducts with arbitrary cross-sections. The irregular physical geometry is transformed into a regular one in computational space, and the flow equations are solved with a finite-volume numerical procedure. The turbulent stresses are calculated with an algebraic stress model derived by simplifying model transport equations for the individual Reynolds stresses. Two variants of such a model are considered. These procedures enable the prediction of both the turbulence-driven secondary flow and the anisotropy of the Reynolds stresses, in contrast to some of the earlier calculation methods. Model predictions are compared to experimental data for developed flow in triangular duct, trapezoidal duct and a rod-bundle geometry. The correct trends are predicted, and the quantitative agreement is mostly fair. The simpler variant of the algebraic stress model procured better agreement with the measured data.

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

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.

A mathematical model for calculation of 90Sr absorbed dose in dental tissues: elaboration and comparison to EPR measurements.

PubMed

Shishkina, E A; Lyubashevskii, N M; Tolstykh, E I; Ignatiev, E A; Betenekova, T A; Nikiforov, S V

2001-09-01

A mathematical model for calculation of the 90Sr absorbed doses in dental tissues is presented. The results of the Monte-Carlo calculations are compared to the data obtained by EPR measurements of dental tissues. Radiometric measurements of the 90Sr concentrations. TLD and EPR dosimetry investigations were performed in animal (dog) study. The importance of the irregular 90Sr distribution in the dentine for absorbed dose formation has been shown. The dominant dose formation factors (main source-tissues) were identified for the crown dentine and enamel. The model has shown agreement with experimental data which allows to determine further directions of the human tooth model development.

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.

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

Lange, R.; Dickerson, M.A.; Peterson, K.R.

Two numerical models for the calculation of air concentration and ground deposition of airborne effluent releases are compared. The Particle-in-Cell (PIC) model and the Straight-Line Airflow Gaussian model were used for the simulation. Two sites were selected for comparison: the Hudson River Valley, New York, and the area around the Savannah River Plant, South Carolina. Input for the models was synthesized from meteorological data gathered in previous studies by various investigators. It was found that the PIC model more closely simulated the three-dimensional effects of the meteorology and topography. Overall, the Gaussian model calculated higher concentrations under stable conditions withmore » better agreement between the two methods during neutral to unstable conditions. In addition, because of its consideration of exposure from the returning plume after flow reversal, the PIC model calculated air concentrations over larger areas than did the Gaussian model.« less

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.

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.

Impact of flow routing on catchment area calculations, slope estimates, and numerical simulations of landscape development

NASA Astrophysics Data System (ADS)

Shelef, Eitan; Hilley, George E.

2013-12-01

Flow routing across real or modeled topography determines the modeled discharge and wetness index and thus plays a central role in predicting surface lowering rate, runoff generation, likelihood of slope failure, and transition from hillslope to channel forming processes. In this contribution, we compare commonly used flow-routing rules as well as a new routing rule, to commonly used benchmarks. We also compare results for different routing rules using Airborne Laser Swath Mapping (ALSM) topography to explore the impact of different flow-routing schemes on inferring the generation of saturation overland flow and the transition between hillslope to channel forming processes, as well as on location of saturation overland flow. Finally, we examined the impact of flow-routing and slope-calculation rules on modeled topography produced by Geomorphic Transport Law (GTL)-based simulations. We found that different rules produce substantive differences in the structure of the modeled topography and flow patterns over ALSM data. Our results highlight the impact of flow-routing and slope-calculation rules on modeled topography, as well as on calculated geomorphic metrics across real landscapes. As such, studies that use a variety of routing rules to analyze and simulate topography are necessary to determine those aspects that most strongly depend on a chosen routing rule.

Programming PHREEQC calculations with C++ and Python a comparative study

USGS Publications Warehouse

Charlton, Scott R.; Parkhurst, David L.; Muller, Mike

2011-01-01

The new IPhreeqc module provides an application programming interface (API) to facilitate coupling of other codes with the U.S. Geological Survey geochemical model PHREEQC. Traditionally, loose coupling of PHREEQC with other applications required methods to create PHREEQC input files, start external PHREEQC processes, and process PHREEQC output files. IPhreeqc eliminates most of this effort by providing direct access to PHREEQC capabilities through a component object model (COM), a library, or a dynamically linked library (DLL). Input and calculations can be specified through internally programmed strings, and all data exchange between an application and the module can occur in computer memory. This study compares simulations programmed in C++ and Python that are tightly coupled with IPhreeqc modules to the traditional simulations that are loosely coupled to PHREEQC. The study compares performance, quantifies effort, and evaluates lines of code and the complexity of the design. The comparisons show that IPhreeqc offers a more powerful and simpler approach for incorporating PHREEQC calculations into transport models and other applications that need to perform PHREEQC calculations. The IPhreeqc module facilitates the design of coupled applications and significantly reduces run times. Even a moderate knowledge of one of the supported programming languages allows more efficient use of PHREEQC than the traditional loosely coupled approach.

Spectral irradiance variations: comparison between observations and the SATIRE model on solar rotation time scales

NASA Astrophysics Data System (ADS)

Unruh, Y. C.; Krivova, N. A.; Solanki, S. K.; Harder, J. W.; Kopp, G.

2008-07-01

Aims: We test the reliability of the observed and calculated spectral irradiance variations between 200 and 1600 nm over a time span of three solar rotations in 2004. Methods: We compare our model calculations to spectral irradiance observations taken with SORCE/SIM, SoHO/VIRGO, and UARS/SUSIM. The calculations assume LTE and are based on the SATIRE (Spectral And Total Irradiance REconstruction) model. We analyse the variability as a function of wavelength and present time series in a number of selected wavelength regions covering the UV to the NIR. We also show the facular and spot contributions to the total calculated variability. Results: In most wavelength regions, the variability agrees well between all sets of observations and the model calculations. The model does particularly well between 400 and 1300 nm, but fails below 220 nm, as well as for some of the strong NUV lines. Our calculations clearly show the shift from faculae-dominated variability in the NUV to spot-dominated variability above approximately 400 nm. We also discuss some of the remaining problems, such as the low sensitivity of SUSIM and SORCE for wavelengths between approximately 310 and 350 nm, where currently the model calculations still provide the best estimates of solar variability.

Rocket exhaust ground cloud/atmospheric interactions

NASA Technical Reports Server (NTRS)

Hwang, B.; Gould, R. K.

1978-01-01

An attempt to identify and minimize the uncertainties and potential inaccuracies of the NASA Multilayer Diffusion Model (MDM) is performed using data from selected Titan 3 launches. The study is based on detailed parametric calculations using the MDM code and a comparative study of several other diffusion models, the NASA measurements, and the MDM. The results are discussed and evaluated. In addition, the physical/chemical processes taking place during the rocket cloud rise are analyzed. The exhaust properties and the deluge water effects are evaluated. A time-dependent model for two aerosol coagulations is developed and documented. Calculations using this model for dry deposition during cloud rise are made. A simple model for calculating physical properties such as temperature and air mass entrainment during cloud rise is also developed and incorporated with the aerosol model.

Modelling of backscatter from vegetation layers

NASA Technical Reports Server (NTRS)

Van Zyl, J. J.; Engheta, N.; Papas, C. H.; Elachi, C.; Zebker, H.

1985-01-01

A simple way to build up a library of models which may be used to distinguish between the different types of vegetation and ground surfaces by means of their backscatter properties is presented. The curve of constant power received by the antenna (Gamma sphere) is calculated for the given Stokes Scattering Operator, and model parameters are adopted of the most similar library model Gamma sphere. Results calculated for a single scattering model resembling coniferous trees are compared with the Gamma spheres of a model resembling tropical region trees. The polarization which would minimize the effect of either the ground surface or the vegetation layer can be calculated and used to analyze the backscatter from the ground surface/vegetation layer combination, and enhance the power received from the desired part of the combination.

A novel convolution-based approach to address ionization chamber volume averaging effect in model-based treatment planning systems

NASA Astrophysics Data System (ADS)

Barraclough, Brendan; Li, Jonathan G.; Lebron, Sharon; Fan, Qiyong; Liu, Chihray; Yan, Guanghua

2015-08-01

The ionization chamber volume averaging effect is a well-known issue without an elegant solution. The purpose of this study is to propose a novel convolution-based approach to address the volume averaging effect in model-based treatment planning systems (TPSs). Ionization chamber-measured beam profiles can be regarded as the convolution between the detector response function and the implicit real profiles. Existing approaches address the issue by trying to remove the volume averaging effect from the measurement. In contrast, our proposed method imports the measured profiles directly into the TPS and addresses the problem by reoptimizing pertinent parameters of the TPS beam model. In the iterative beam modeling process, the TPS-calculated beam profiles are convolved with the same detector response function. Beam model parameters responsible for the penumbra are optimized to drive the convolved profiles to match the measured profiles. Since the convolved and the measured profiles are subject to identical volume averaging effect, the calculated profiles match the real profiles when the optimization converges. The method was applied to reoptimize a CC13 beam model commissioned with profiles measured with a standard ionization chamber (Scanditronix Wellhofer, Bartlett, TN). The reoptimized beam model was validated by comparing the TPS-calculated profiles with diode-measured profiles. Its performance in intensity-modulated radiation therapy (IMRT) quality assurance (QA) for ten head-and-neck patients was compared with the CC13 beam model and a clinical beam model (manually optimized, clinically proven) using standard Gamma comparisons. The beam profiles calculated with the reoptimized beam model showed excellent agreement with diode measurement at all measured geometries. Performance of the reoptimized beam model was comparable with that of the clinical beam model in IMRT QA. The average passing rates using the reoptimized beam model increased substantially from 92.1% to 99.3% with 3%/3 mm and from 79.2% to 95.2% with 2%/2 mm when compared with the CC13 beam model. These results show the effectiveness of the proposed method. Less inter-user variability can be expected of the final beam model. It is also found that the method can be easily integrated into model-based TPS.

Applying the relaxation model of interfacial heat transfer to calculate the liquid outflow with supercritical initial parameters

NASA Astrophysics Data System (ADS)

Alekseev, M. V.; Vozhakov, I. S.; Lezhnin, S. I.; Pribaturin, N. A.

2017-09-01

A comparative numerical simulation of the supercritical fluid outflow on the thermodynamic equilibrium and non-equilibrium relaxation models of phase transition for different times of relaxation has been performed. The model for the fixed relaxation time based on the experimentally determined radius of liquid droplets was compared with the model of dynamically changing relaxation time, calculated by the formula (7) and depending on local parameters. It is shown that the relaxation time varies significantly depending on the thermodynamic conditions of the two-phase medium in the course of outflowing. The application of the proposed model with dynamic relaxation time leads to qualitatively correct results. The model can be used for both vaporization and condensation processes. It is shown that the model can be improved on the basis of processing experimental data on the distribution of the droplet sizes formed during the breaking up of the liquid jet.

High sensitivity of p-modes near the acoustic cutoff frequency to solar model parameters

NASA Technical Reports Server (NTRS)

Guenther, D. B.

1991-01-01

The p-mode frequencies of low l have been calculated for solar models with initial helium mass fraction varying from Y = 0.2753-0.2875. The differences in frequency of the p-modes in the frequency range, 2500-4500 microHz, do not exceed 1-5 microHz among the models. But in the vicinity of the acoustic cutoff frequency, near 5000 microHz the p-mode frequency differences are enhanced by a factor of 4. The enhanced sensitivity of p-modes near the acoustic cutoff frequency was further tested by calculating and comparing p-mode frequencies of low l for two solar models one incorporating the Eddington T-tau relation and the other the Krishna Swamy T-tau relation. Again, it is found that p-modes with frequencies near the acoustic cutoff frequency show a significant increase in sensitivity to the different T-tau relations, compared to lower frequency p-modes. It is noted that frequencies above the acoustic cutoff frequency are complex, hence, cannot be modeled by the adiabatic pulsation code (assumes real eigenfrequencies) used in these calculations.

Light-ion Production from O, Si, Fe and Bi Induced by 175 MeV Quasi-monoenergetic Neutrons

NASA Astrophysics Data System (ADS)

Bevilacqua, R.; Pomp, S.; Jansson, K.; Gustavsson, C.; Österlund, M.; Simutkin, V.; Hayashi, M.; Hirayama, S.; Naitou, Y.; Watanabe, Y.; Hjalmarsson, A.; Prokofiev, A.; Tippawan, U.; Lecolley, F.-R.; Marie, N.; Leray, S.; David, J.-C.; Mashnik, S.

2014-05-01

We have measured double-differential cross sections in the interaction of 175 MeV quasi-monoenergetic neutrons with O, Si, Fe and Bi. We have compared these results with model calculations with INCL4.5-Abla07, MCNP6 and TALYS-1.2. We have also compared our data with PHITS calculations, where the pre-equilibrium stage of the reaction was accounted respectively using the JENDL/HE-2007 evaluated data library, the quantum molecular dynamics model (QMD) and a modified version of QMD (MQMD) to include a surface coalescence model. The most crucial aspect is the formation and emission of composite particles in the pre-equilibrium stage.

Comprehensive Numerical Simulation of Filling and Solidification of Steel Ingots

PubMed Central

Pola, Annalisa; Gelfi, Marcello; La Vecchia, Giovina Marina

2016-01-01

In this paper, a complete three-dimensional numerical model of mold filling and solidification of steel ingots is presented. The risk of powder entrapment and defects formation during filling is analyzed in detail, demonstrating the importance of using a comprehensive geometry, with trumpet and runner, compared to conventional simplified models. By using a case study, it was shown that the simplified model significantly underestimates the defects sources, reducing the utility of simulations in supporting mold and process design. An experimental test was also performed on an instrumented mold and the measurements were compared to the calculation results. The good agreement between calculation and trial allowed validating the simulation. PMID:28773890

Evaluation of three aging techniques and back-calculated growth for introduced Blue Catfish from Lake Oconee, Georgia

USGS Publications Warehouse

Homer, Michael D.; Peterson, James T.; Jennings, Cecil A.

2015-01-01

Back-calculation of length-at-age from otoliths and spines is a common technique employed in fisheries biology, but few studies have compared the precision of data collected with this method for catfish populations. We compared precision of back-calculated lengths-at-age for an introducedIctalurus furcatus (Blue Catfish) population among 3 commonly used cross-sectioning techniques. We used gillnets to collect Blue Catfish (n = 153) from Lake Oconee, GA. We estimated ages from a basal recess, articulating process, and otolith cross-section from each fish. We employed the Frasier-Lee method to back-calculate length-at-age for each fish, and compared the precision of back-calculated lengths among techniques using hierarchical linear models. Precision in age assignments was highest for otoliths (83.5%) and lowest for basal recesses (71.4%). Back-calculated lengths were variable among fish ages 1–3 for the techniques compared; otoliths and basal recesses yielded variable lengths at age 8. We concluded that otoliths and articulating processes are adequate for age estimation of Blue Catfish.

Accuracy of contacts calculated from 3D images of occlusal surfaces.

PubMed

DeLong, R; Knorr, S; Anderson, G C; Hodges, J; Pintado, M R

2007-06-01

Compare occlusal contacts calculated from 3D virtual models created from clinical records to contacts identified clinically using shimstock and transillumination. Upper and lower full arch alginate impressions and vinyl polysiloxane centric interocclusal records were made of 12 subjects. Stone casts made from the alginate impressions and the interocclusal records were optically scanned. Three-dimensional virtual models of the dental arches and interocclusal records were constructed using the Virtual Dental Patient Software. Contacts calculated from the virtual interocclusal records and from the aligned upper and lower virtual arch models were compared to those identified clinically using 0.01mm shimstock and transillumination of the interocclusal record. Virtual contacts and transillumination contacts were compared by anatomical region and by contacting tooth pairs to shimstock contacts. Because there is no accepted standard for identifying occlusal contacts, methods were compared in pairs with one labeled "standard" and the second labeled "test". Accuracy was defined as the number of contacts and non-contacts of the "test" that were in agreement with the "standard" divided by the total number of contacts and non-contacts of the "standard". Accuracy of occlusal contacts calculated from virtual interocclusal records and aligned virtual casts compared to transillumination were: 0.87+/-0.05 and 0.84+/-0.06 by region and 0.95+/-0.07 and 0.95+/-0.05 by tooth, respectively. Comparisons with shimstock were: 0.85+/-0.15 (record), 0.84+/-0.14 (casts), and 81+/-17 (transillumination). The virtual record, aligned virtual arches, and transillumination methods of identifying contacts are equivalent, and show better agreement with each other than with the shimstock method.

Evaluation of the ERP dispersion model using Darlington tracer-study data. Report No. 90-200-K

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

Wright, S.C.

1990-01-01

In this study, site-boundary atmospheric dilution factors calculated by the atmospheric dispersion model used in the ERP (Emergency Response Planning) computer code were compared to data collected during the Darlington tracer study. The purpose of this comparison was to obtain estimates of model uncertainty under a variety of conditions. This report provides background on ERP, the ERP dispersion model and the Darlington tracer study. Model evaluation techniques are discussed briefly, and the results of the comparison of model calculations with the field data are presented and reviewed.

A hybrid analytical model for open-circuit field calculation of multilayer interior permanent magnet machines

NASA Astrophysics Data System (ADS)

Zhang, Zhen; Xia, Changliang; Yan, Yan; Geng, Qiang; Shi, Tingna

2017-08-01

Due to the complicated rotor structure and nonlinear saturation of rotor bridges, it is difficult to build a fast and accurate analytical field calculation model for multilayer interior permanent magnet (IPM) machines. In this paper, a hybrid analytical model suitable for the open-circuit field calculation of multilayer IPM machines is proposed by coupling the magnetic equivalent circuit (MEC) method and the subdomain technique. In the proposed analytical model, the rotor magnetic field is calculated by the MEC method based on the Kirchhoff's law, while the field in the stator slot, slot opening and air-gap is calculated by subdomain technique based on the Maxwell's equation. To solve the whole field distribution of the multilayer IPM machines, the coupled boundary conditions on the rotor surface are deduced for the coupling of the rotor MEC and the analytical field distribution of the stator slot, slot opening and air-gap. The hybrid analytical model can be used to calculate the open-circuit air-gap field distribution, back electromotive force (EMF) and cogging torque of multilayer IPM machines. Compared with finite element analysis (FEA), it has the advantages of faster modeling, less computation source occupying and shorter time consuming, and meanwhile achieves the approximate accuracy. The analytical model is helpful and applicable for the open-circuit field calculation of multilayer IPM machines with any size and pole/slot number combination.

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.

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.

Variability aware compact model characterization for statistical circuit design optimization

NASA Astrophysics Data System (ADS)

Qiao, Ying; Qian, Kun; Spanos, Costas J.

2012-03-01

Variability modeling at the compact transistor model level can enable statistically optimized designs in view of limitations imposed by the fabrication technology. In this work we propose an efficient variabilityaware compact model characterization methodology based on the linear propagation of variance. Hierarchical spatial variability patterns of selected compact model parameters are directly calculated from transistor array test structures. This methodology has been implemented and tested using transistor I-V measurements and the EKV-EPFL compact model. Calculation results compare well to full-wafer direct model parameter extractions. Further studies are done on the proper selection of both compact model parameters and electrical measurement metrics used in the method.

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.

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.

Spatial Distribution and Secular Variation of Geomagnetic Filed in China Described by the CHAOS-6 Model and its Error Analysis

NASA Astrophysics Data System (ADS)

Wang, Z.; Gu, Z.; Chen, B.; Yuan, J.; Wang, C.

2016-12-01

The CHAOS-6 geomagnetic field model, presented in 2016 by the Denmark's national space institute (DTU Space), is a model of the near-Earth magnetic field. According the CHAOS-6 model, seven component data of geomagnetic filed at 30 observatories in China in 2015 and at 3 observatories in China spanning the time interval 2008.0-2016.5 were calculated. Also seven component data of geomagnetic filed from the geomagnetic data of practical observations in China was obtained. Based on the model calculated data and the practical data, we have compared and analyzed the spatial distribution and the secular variation of the geomagnetic field in China. There is obvious difference between the two type data. The CHAOS-6 model cannot describe the spatial distribution and the secular variation of the geomagnetic field in China with comparative precision because of the regional and local magnetic anomalies in China.

Model calculation of Cr dissolution behavior of ODS ferritic steel in high-temperature flowing sodium environment

NASA Astrophysics Data System (ADS)

Ohtsuka, Satoshi; Tanno, Takashi; Oka, Hiroshi; Yano, Yasuhide; Kato, Shoichi; Furukawa, Tomohiro; Kaito, Takeji

2018-07-01

A calculation model was constructed to systematically study the effects of environmental conditions (i.e. Cr concentration in sodium, test temperature, axial temperature gradient of fuel pin, and sodium flow velocity) on Cr dissolution behavior. Chromium dissolution was largely influenced by small changes in Cr concentration (i.e. chemical potential of Cr) in liquid sodium in the model calculation. Chromium concentration in sodium coolant, therefore, should be recognized as a critical parameter for the prediction and management of Cr dissolution behavior in the sodium-cooled fast reactor (SFR) core. Because the fuel column length showed no impact on dissolution behavior in the model calculation, no significant downstream effects possibly take place in the SFR fuel cladding tube due to the much shorter length compared with sodium loops in the SFR plant and the large axial temperature gradient. The calculated profile of Cr concentration along the wall-thickness direction was consistent with that measured in BOR-60 irradiation test where Cr concentration in inlet sodium bulk flow was set at 0.07 wt ppm in the calculation.

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.

Influence of Wake Models on Calculated Tiltrotor Aerodynamics

NASA Technical Reports Server (NTRS)

Johnson, Wayne

2001-01-01

The tiltrotor aircraft configuration has the potential to revolutionize air transportation by providing an economical combination of vertical take-off and landing capability with efficient, high-speed cruise flight. To achieve this potential it is necessary to have validated analytical tools that will support future tiltrotor aircraft development. These analytical tools must calculate tiltrotor aeromechanical behavior, including performance, structural loads, vibration, and aeroelastic stability, with an accuracy established by correlation with measured tiltrotor data. The recent test of the Tilt Rotor Aeroacoustic Model (TRAM) with a single,l/4-scale V-22 rotor in the German-Dutch Wind Tunnel (DNW) provides an extensive set of aeroacoustic, performance, and structural loads data. This paper will examine the influence of wake models on calculated tiltrotor aerodynamics, comparing calculations of performance and airloads with TRAM DNW measurements. The calculations will be performed using the comprehensive analysis CAMRAD II.

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

Molecular structure and the EPR calculation of the gas phase succinonitrile molecule

NASA Astrophysics Data System (ADS)

Kepceoǧlu, A.; Kılıç, H. Ş.; Dereli, Ö.

2017-02-01

Succinonitrile (i.e. butanedinitrile) is a colorless nitrile compound that can be used in the gel polymer batteries as a solid-state solvent electrolytes and has a plastic crystal structure. Prior to the molecular structure calculation of the succinonitrile molecule, the conformer analysis were calculated by using semi empirical method PM3 core type Hamiltonian and eight different conformer structures were determined. Molecular structure with energy related properties of these conformers having the lowest energy was calculated by using DFT (B3LYP) methods with 6-311++G(d,p) basis set. Possible radicals, can be formed experimentally, were modeled in this study. EPR parameters of these model radicals were calculated and then compared with that obtained 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

Simulations of an accelerator-based shielding experiment using the particle and heavy-ion transport code system PHITS.

PubMed

Sato, T; Sihver, L; Iwase, H; Nakashima, H; Niita, K

2005-01-01

In order to estimate the biological effects of HZE particles, an accurate knowledge of the physics of interaction of HZE particles is necessary. Since the heavy ion transport problem is a complex one, there is a need for both experimental and theoretical studies to develop accurate transport models. RIST and JAERI (Japan), GSI (Germany) and Chalmers (Sweden) are therefore currently developing and bench marking the General-Purpose Particle and Heavy-Ion Transport code System (PHITS), which is based on the NMTC and MCNP for nucleon/meson and neutron transport respectively, and the JAM hadron cascade model. PHITS uses JAERI Quantum Molecular Dynamics (JQMD) and the Generalized Evaporation Model (GEM) for calculations of fission and evaporation processes, a model developed at NASA Langley for calculation of total reaction cross sections, and the SPAR model for stopping power calculations. The future development of PHITS includes better parameterization in the JQMD model used for the nucleus-nucleus reactions, and improvement of the models used for calculating total reaction cross sections, and addition of routines for calculating elastic scattering of heavy ions, and inclusion of radioactivity and burn up processes. As a part of an extensive bench marking of PHITS, we have compared energy spectra of secondary neutrons created by reactions of HZE particles with different targets, with thicknesses ranging from <1 to 200 cm. We have also compared simulated and measured spatial, fluence and depth-dose distributions from different high energy heavy ion reactions. In this paper, we report simulations of an accelerator-based shielding experiment, in which a beam of 1 GeV/n Fe-ions has passed through thin slabs of polyethylene, Al, and Pb at an acceptance angle up to 4 degrees. c2005 Published by Elsevier Ltd on behalf of COSPAR.

Sci-Sat AM(2): Brachy-05: Dosimetry effects of the TG-43 approximations for two iodine seeds in LDR brachytherapy.

PubMed

Furstoss, C; Bertrand, M J; Poon, E; Reniers, B; Pignol, J P; Carrier, J F; Beaulieu, L; Verhaegen, F

2008-07-01

This work consists of studying the interseed and tissue composition effects for two model iodine seeds: the IBt Interseed-125 and the 6711 model seed. Three seeds were modeled with the MCNP MC code in a water sphere to evaluate the interseed effect. The dose calculated at different distances from the centre was compared to the dose summed when the seeds were simulated separately. The tissue composition effect was studied calculating the radial dose function for different tissues. Before carrying out post-implant studies, the absolute dose calculated by MC was compared to experiment results: with LiF TLDs in an acrylic breast phantom and with an EBT Gafchromic film placed in a water tank. Afterwards, the TG-43 approximation effects were studied for a prostate and breast post-implant. The interseed effect study shows that this effect is more important for model 6711 (15%) than for IBt (10%) due to the silver rod in 6711. For both seed models the variations of the radial dose function as a function of the tissue composition are quasi similar. The absolute dose comparisons between MC calculations and experiments give good agreement (inferior to 3% in general). For the prostate and breast post-implant studies, a 10% difference between MC calculations and the TG-43 is found for both models of seeds. This study shows that the differences in dose distributions between TG43 and MC are quite similar for the two models of seeds and are about 10% for the studied post-implant treatments. © 2008 American Association of Physicists in Medicine.

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.

Momentum distributions for H 2 ( e , e ' p )

DOE PAGES

Ford, William P.; Jeschonnek, Sabine; Van Orden, J. W.

2014-12-29

[Background] A primary goal of deuteron electrodisintegration is the possibility of extracting the deuteron momentum distribution. This extraction is inherently fraught with difficulty, as the momentum distribution is not an observable and the extraction relies on theoretical models dependent on other models as input. [Purpose] We present a new method for extracting the momentum distribution which takes into account a wide variety of model inputs thus providing a theoretical uncertainty due to the various model constituents. [Method] The calculations presented here are using a Bethe-Salpeter like formalism with a wide variety of bound state wave functions, form factors, and finalmore » state interactions. We present a method to extract the momentum distributions from experimental cross sections, which takes into account the theoretical uncertainty from the various model constituents entering the calculation. [Results] In order to test the extraction pseudo-data was generated, and the extracted "experimental'' distribution, which has theoretical uncertainty from the various model inputs, was compared with the theoretical distribution used to generate the pseudo-data. [Conclusions] In the examples we compared the original distribution was typically within the error band of the extracted distribution. The input wave functions do contain some outliers which are discussed in the text, but at least this process can provide an upper bound on the deuteron momentum distribution. Due to the reliance on the theoretical calculation to obtain this quantity any extraction method should account for the theoretical error inherent in these calculations due to model inputs.« less

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.

THERMODYNAMIC PROPERTIES OF MC (M = V, Nb, Ta): FIRST-PRINCIPLES CALCULATIONS

NASA Astrophysics Data System (ADS)

Cao, Yong; Zhu, Jingchuan; Liu, Yong; Long, Zhishen

2013-07-01

Through the quasi-harmonic Debye model, the pressure and temperature dependences of linear expansion coefficient, bulk modulus, Debye temperature and heat capacity have been investigated. The calculated thermodynamic properties were compared with experimental data and satisfactory agreement is reached.

PNS calculations for 3-D hypersonic corner flow with two turbulence models

NASA Technical Reports Server (NTRS)

Smith, Gregory E.; Liou, May-Fun; Benson, Thomas J.

1988-01-01

A three-dimensional parabolized Navier-Stokes code has been used as a testbed to investigate two turbulence models, the McDonald Camarata and Bushnell Beckwith model, in the hypersonic regime. The Bushnell Beckwith form factor correction to the McDonald Camarata mixing length model has been extended to three-dimensional flow by use of an inverse averaging of the resultant length scale contributions from each wall. Two-dimensional calculations are compared with experiment for Mach 18 helium flow over a 4-deg wedge. Corner flow calculations have been performed at Mach 11.8 for a Reynolds number of .67 x 10 to the 6th, based on the duct half-width, and a freestream stagnation temperature of 1750-deg Rankine.

Modeling spallation reactions in tungsten and uranium targets with the Geant4 toolkit

NASA Astrophysics Data System (ADS)

Malyshkin, Yury; Pshenichnov, Igor; Mishustin, Igor; Greiner, Walter

2012-02-01

We study primary and secondary reactions induced by 600 MeV proton beams in monolithic cylindrical targets made of natural tungsten and uranium by using Monte Carlo simulations with the Geant4 toolkit [1-3]. Bertini intranuclear cascade model, Binary cascade model and IntraNuclear Cascade Liège (INCL) with ABLA model [4] were used as calculational options to describe nuclear reactions. Fission cross sections, neutron multiplicity and mass distributions of fragments for 238U fission induced by 25.6 and 62.9 MeV protons are calculated and compared to recent experimental data [5]. Time distributions of neutron leakage from the targets and heat depositions are calculated. This project is supported by Siemens Corporate Technology.

Using experimental data to test an n -body dynamical model coupled with an energy-based clusterization algorithm at low incident energies

NASA Astrophysics Data System (ADS)

Kumar, Rohit; Puri, Rajeev K.

2018-03-01

Employing the quantum molecular dynamics (QMD) approach for nucleus-nucleus collisions, we test the predictive power of the energy-based clusterization algorithm, i.e., the simulating annealing clusterization algorithm (SACA), to describe the experimental data of charge distribution and various event-by-event correlations among fragments. The calculations are constrained into the Fermi-energy domain and/or mildly excited nuclear matter. Our detailed study spans over different system masses, and system-mass asymmetries of colliding partners show the importance of the energy-based clusterization algorithm for understanding multifragmentation. The present calculations are also compared with the other available calculations, which use one-body models, statistical models, and/or hybrid models.

Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

DOE PAGES

Dytrych, T.; Maris, P.; Launey, K. D.; ...

2016-06-22

We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU3-selected subspaces. We demonstrate LSU3shell’s strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and significant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis affords memory savings in calculations of states withmore » a fixed total angular momentum in large model spaces while exactly preserving translational invariance.« less

Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

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

Dytrych, T.; Maris, Pieter; Launey, K. D.

2016-06-09

We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU(3)-selected subspaces. We demonstrate LSU3shell's strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and signi cant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis a ords memory savings in calculations ofmore » states with a fixed total angular momentum in large model spaces while exactly preserving translational invariance.« less

Does the anthropometric model influence whole-body center of mass calculations in gait?

PubMed

Catena, Robert D; Chen, Szu-Hua; Chou, Li-Shan

2017-07-05

Examining whole-body center of mass (COM) motion is one of method being used to quantify dynamic balance and energy during gait. One common method for estimating the COM position is to apply an anthropometric model to a marker set and calculate the weighted sum from known segmental COM positions. Several anthropometric models are available to perform such a calculation. However, to date there has been no study of how the anthropometric model affects whole-body COM calculations during gait. This information is pertinent to researchers because the choice of anthropometric model may influence gait research findings and currently the trend is to consistently use a single model. In this study we analyzed a single stride of gait data from 103 young adult participants. We compared the whole-body COM motion calculated from 4 different anthropometric models (Plagenhoef et al., 1983; Winter, 1990; de Leva, 1996; Pavol et al., 2002). We found that anterior-posterior motion calculations are relatively unaffected by the anthropometric model. However, medial-lateral and vertical motions are significantly affected by the use of different anthropometric models. Our findings suggest that the researcher carefully choose an anthropometric model to fit their study populations when interested in medial-lateral or vertical motions of the COM. Our data can provide researchers a priori information on the model determination depending on the particular variable and how conservative they may want to be with COM comparisons between groups. Copyright © 2017 Elsevier Ltd. All rights reserved.

Clear-Sky Surface Solar Radiation During South China Sea Monsoon Experiment

NASA Technical Reports Server (NTRS)

Lin, Po-Hsiung; Chou, Ming-Dah; Ji, Qiang; Tsay, Si-Chee; Einaudi, Franco (Technical Monitor)

2000-01-01

Downward solar fluxes measured at Dungsha coral island (20 deg. 42 min. N, 116 deg. 43 min. E) during the South China Sea Monsoon Experiment (May-June 1998) have been calibrated and compared with radiative transfer calculations for three clear-sky days. Model calculations use water vapor and temperature profiles from radiosound measurements and the aerosol optical thickness derived from sunphotometric radiance measurements at the surface. Results show that the difference between observed and model-calculated downward fluxes is less than 3% of the daily mean. Averaged over the three clear days, the difference reduces to 1%. The downward surface solar flux averaged over the three days is 314 W per square meters from observations and 317 W per square meters from model calculations, This result is consistent with a previous study using TOGA CAORE measurements, which found good agreements between observations and model calculations. This study provides an extra piece of useful information on the modeling of radiative transfer, which fills in the puzzle of the absorption of solar radiation in the atmosphere.

The unrestricted Hartree-Fock self consistent field calculation for spin density wave state in metallic carbon nanotube

NASA Astrophysics Data System (ADS)

Kobayashi, Katsushi

1997-06-01

The possibility of a spin density wave (SDW) state in a metallic carbon nanotube (CN) and its electronic properties are investigated within the Hartree-Fock self consistent field (SCF) energy-band calculation. Two kinds of spatial SDW states are assumed in this study. Each assumed SDW on the wave function is constructed with the degenerate π orbital in the metallic CN system. The results calculated for the one SDW model of CN always have a relative stability (˜ 0.1 eV/cell) in SCF total energy compared with the original model in which no SDW is assumed. All the results calculated for another SDW model are completely equal to the original one. Moreover, in the energy dispersion of the former stable SDW model, the degenerate π level found in the original model disappears and the band gap (3-5 eV) occurs around at the Fermi level. The energetic stability and the band gap are also found in the π-electron band calculation within the Hubbard Hamiltonian.

Optical model calculations of 14.6A GeV silicon fragmentation cross sections

NASA Technical Reports Server (NTRS)

Townsend, Lawrence W.; Khan, Ferdous; Tripathi, Ram K.

1993-01-01

An optical potential abrasion-ablation collision model is used to calculate hadronic dissociation cross sections for a 14.6 A GeV(exp 28) Si beam fragmenting in aluminum, tin, and lead targets. The frictional-spectator-interaction (FSI) contributions are computed with two different formalisms for the energy-dependent mean free path. These estimates are compared with experimental data and with estimates obtained from semi-empirical fragmentation models commonly used in galactic cosmic ray transport studies.

Mathematical modeling of high and low temperature heat pipes

NASA Technical Reports Server (NTRS)

Chi, S. W.

1971-01-01

Mathematical models are developed for calculating heat-transfer limitations of high-temperature heat pipes and heat-transfer limitations and temperature gradient of low temperature heat pipes. Calculated results are compared with the available experimental data from various sources to increase confidence in the present math models. Complete listings of two computer programs for high- and low-temperature heat pipes respectively are appended. These programs enable the performance of heat pipes with wrapped-screen, rectangular-groove or screen-covered rectangular-groove wick to be predicted.

Extension and comparison of neoclassical models for poloidal rotation in tokamaks

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

Stacey, W. M.

2008-01-15

Several neoclassical models for the calculation of poloidal rotation in tokamaks were rederived within a common framework, extended to include additional physics and numerically compared. The importance of new physics phenomena not usually included in poloidal rotation calculations (e.g., poloidal electric field, VxB force resulting from enhanced radial particle flow arising from the ionization of recycling neutrals) was examined. Extensions of the Hirshman-Sigmar, Kim-Diamond-Groebner, and Stacey-Sigmar poloidal rotation models are presented.

Validation of a program for supercritical power plant calculations

NASA Astrophysics Data System (ADS)

Kotowicz, Janusz; Łukowicz, Henryk; Bartela, Łukasz; Michalski, Sebastian

2011-12-01

This article describes the validation of a supercritical steam cycle. The cycle model was created with the commercial program GateCycle and validated using in-house code of the Institute of Power Engineering and Turbomachinery. The Institute's in-house code has been used extensively for industrial power plants calculations with good results. In the first step of the validation process, assumptions were made about the live steam temperature and pressure, net power, characteristic quantities for high- and low-pressure regenerative heat exchangers and pressure losses in heat exchangers. These assumptions were then used to develop a steam cycle model in Gate-Cycle and a model based on the code developed in-house at the Institute of Power Engineering and Turbomachinery. Properties, such as thermodynamic parameters at characteristic points of the steam cycle, net power values and efficiencies, heat provided to the steam cycle and heat taken from the steam cycle, were compared. The last step of the analysis was calculation of relative errors of compared values. The method used for relative error calculations is presented in the paper. The assigned relative errors are very slight, generally not exceeding 0.1%. Based on our analysis, it can be concluded that using the GateCycle software for calculations of supercritical power plants is possible.

Effective emissivities of isothermal blackbody cavities calculated by the Monte Carlo method using the three-component bidirectional reflectance distribution function model.

PubMed

Prokhorov, Alexander

2012-05-01

This paper proposes a three-component bidirectional reflectance distribution function (3C BRDF) model consisting of diffuse, quasi-specular, and glossy components for calculation of effective emissivities of blackbody cavities and then investigates the properties of the new reflection model. The particle swarm optimization method is applied for fitting a 3C BRDF model to measured BRDFs. The model is incorporated into the Monte Carlo ray-tracing algorithm for isothermal cavities. Finally, the paper compares the results obtained using the 3C model and the conventional specular-diffuse model of reflection.

β-Decay half-lives and nuclear structure of exotic proton-rich waiting point nuclei under rp-process conditions

NASA Astrophysics Data System (ADS)

Nabi, Jameel-Un; Böyükata, Mahmut

2016-03-01

We investigate even-even nuclei in the A ∼ 70 mass region within the framework of the proton-neutron quasi-particle random phase approximation (pn-QRPA) and the interacting boson model-1 (IBM-1). Our work includes calculation of the energy spectra and the potential energy surfaces V (β , γ) of Zn, Ge, Se, Kr and Sr nuclei with the same proton and neutron number, N = Z. The parametrization of the IBM-1 Hamiltonian was performed for the calculation of the energy levels in the ground state bands. Geometric shape of the nuclei was predicted by plotting the potential energy surfaces V (β , γ) obtained from the IBM-1 Hamiltonian in the classical limit. The pn-QRPA model was later used to compute half-lives of the neutron-deficient nuclei which were found to be in very good agreement with the measured ones. The pn-QRPA model was also used to calculate the Gamow-Teller strength distributions and was found to be in decent agreement with the measured data. We further calculate the electron capture and positron decay rates for these N = Z waiting point (WP) nuclei in the stellar environment employing the pn-QRPA model. For the rp-process conditions, our total weak rates are within a factor two compared with the Skyrme HF +BCS +QRPA calculation. All calculated electron capture rates are comparable to the competing positron decay rates under rp-process conditions. Our study confirms the finding that electron capture rates form an integral part of the weak rates under rp-process conditions and should not be neglected in the nuclear network calculations.

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

Nuclear binding energy using semi empirical mass formula

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

Ankita,, E-mail: ankitagoyal@gmail.com; Suthar, B.

2016-05-06

In the present communication, semi empirical mass formula using the liquid drop model has been presented. Nuclear binding energies are calculated using semi empirical mass formula with various constants given by different researchers. We also compare these calculated values with experimental data and comparative study for finding suitable constants is added using the error plot. The study is extended to find the more suitable constant to reduce the error.

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.

Accurate lithography simulation model based on convolutional neural networks

NASA Astrophysics Data System (ADS)

Watanabe, Yuki; Kimura, Taiki; Matsunawa, Tetsuaki; Nojima, Shigeki

2017-07-01

Lithography simulation is an essential technique for today's semiconductor manufacturing process. In order to calculate an entire chip in realistic time, compact resist model is commonly used. The model is established for faster calculation. To have accurate compact resist model, it is necessary to fix a complicated non-linear model function. However, it is difficult to decide an appropriate function manually because there are many options. This paper proposes a new compact resist model using CNN (Convolutional Neural Networks) which is one of deep learning techniques. CNN model makes it possible to determine an appropriate model function and achieve accurate simulation. Experimental results show CNN model can reduce CD prediction errors by 70% compared with the conventional model.

Dissolved and labile concentrations of Cd, Cu, Pb, and Zn in the South Fork Coeur d'Alene River, Idaho: Comparisons among chemical equilibrium models and implications for biotic ligand models

USGS Publications Warehouse

Balistrieri, L.S.; Blank, R.G.

2008-01-01

In order to evaluate thermodynamic speciation calculations inherent in biotic ligand models, the speciation of dissolved Cd, Cu, Pb, and Zn in aquatic systems influenced by historical mining activities is examined using equilibrium computer models and the diffusive gradients in thin films (DGT) technique. Several metal/organic-matter complexation models, including WHAM VI, NICA-Donnan, and Stockholm Humic model (SHM), are used in combination with inorganic speciation models to calculate the thermodynamic speciation of dissolved metals and concentrations of metal associated with biotic ligands (e.g., fish gills). Maximum dynamic metal concentrations, determined from total dissolved metal concentrations and thermodynamic speciation calculations, are compared with labile metal concentrations measured by DGT to assess which metal/organic-matter complexation model best describes metal speciation and, thereby, biotic ligand speciation, in the studied systems. Results indicate that the choice of model that defines metal/organic-matter interactions does not affect calculated concentrations of Cd and Zn associated with biotic ligands for geochemical conditions in the study area, whereas concentrations of Cu and Pb associated with biotic ligands depend on whether the speciation calculations use WHAM VI, NICA-Donnan, or SHM. Agreement between labile metal concentrations and dynamic metal concentrations occurs when WHAM VI is used to calculate Cu speciation and SHM is used to calculate Pb speciation. Additional work in systems that contain wide ranges in concentrations of multiple metals should incorporate analytical speciation methods, such as DGT, to constrain the speciation component of biotic ligand models. ?? 2008 Elsevier Ltd.

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.

Developing a reversible rapid coordinate transformation model for the cylindrical projection

NASA Astrophysics Data System (ADS)

Ye, Si-jing; Yan, Tai-lai; Yue, Yan-li; Lin, Wei-yan; Li, Lin; Yao, Xiao-chuang; Mu, Qin-yun; Li, Yong-qin; Zhu, De-hai

2016-04-01

Numerical models are widely used for coordinate transformations. However, in most numerical models, polynomials are generated to approximate "true" geographic coordinates or plane coordinates, and one polynomial is hard to make simultaneously appropriate for both forward and inverse transformations. As there is a transformation rule between geographic coordinates and plane coordinates, how accurate and efficient is the calculation of the coordinate transformation if we construct polynomials to approximate the transformation rule instead of "true" coordinates? In addition, is it preferable to compare models using such polynomials with traditional numerical models with even higher exponents? Focusing on cylindrical projection, this paper reports on a grid-based rapid numerical transformation model - a linear rule approximation model (LRA-model) that constructs linear polynomials to approximate the transformation rule and uses a graticule to alleviate error propagation. Our experiments on cylindrical projection transformation between the WGS 84 Geographic Coordinate System (EPSG 4326) and the WGS 84 UTM ZONE 50N Plane Coordinate System (EPSG 32650) with simulated data demonstrate that the LRA-model exhibits high efficiency, high accuracy, and high stability; is simple and easy to use for both forward and inverse transformations; and can be applied to the transformation of a large amount of data with a requirement of high calculation efficiency. Furthermore, the LRA-model exhibits advantages in terms of calculation efficiency, accuracy and stability for coordinate transformations, compared to the widely used hyperbolic transformation model.

Improved Ionospheric Electrodynamic Models and Application to Calculating Joule Heating Rates

NASA Technical Reports Server (NTRS)

Weimer, D. R.

2004-01-01

Improved techniques have been developed for empirical modeling of the high-latitude electric potentials and magnetic field aligned currents (FAC) as a function of the solar wind parameters. The FAC model is constructed using scalar magnetic Euler potentials, and functions as a twin to the electric potential model. The improved models have more accurate field values as well as more accurate boundary locations. Non-linear saturation effects in the solar wind-magnetosphere coupling are also better reproduced. The models are constructed using a hybrid technique, which has spherical harmonic functions only within a small area at the pole. At lower latitudes the potentials are constructed from multiple Fourier series functions of longitude, at discrete latitudinal steps. It is shown that the two models can be used together in order to calculate the total Poynting flux and Joule heating in the ionosphere. An additional model of the ionospheric conductivity is not required in order to obtain the ionospheric currents and Joule heating, as the conductivity variations as a function of the solar inclination are implicitly contained within the FAC model's data. The models outputs are shown for various input conditions, as well as compared with satellite measurements. The calculations of the total Joule heating are compared with results obtained by the inversion of ground-based magnetometer measurements. Like their predecessors, these empirical models should continue to be a useful research and forecast tools.

Multi-GPU hybrid programming accelerated three-dimensional phase-field model in binary alloy

NASA Astrophysics Data System (ADS)

Zhu, Changsheng; Liu, Jieqiong; Zhu, Mingfang; Feng, Li

2018-03-01

In the process of dendritic growth simulation, the computational efficiency and the problem scales have extremely important influence on simulation efficiency of three-dimensional phase-field model. Thus, seeking for high performance calculation method to improve the computational efficiency and to expand the problem scales has a great significance to the research of microstructure of the material. A high performance calculation method based on MPI+CUDA hybrid programming model is introduced. Multi-GPU is used to implement quantitative numerical simulations of three-dimensional phase-field model in binary alloy under the condition of multi-physical processes coupling. The acceleration effect of different GPU nodes on different calculation scales is explored. On the foundation of multi-GPU calculation model that has been introduced, two optimization schemes, Non-blocking communication optimization and overlap of MPI and GPU computing optimization, are proposed. The results of two optimization schemes and basic multi-GPU model are compared. The calculation results show that the use of multi-GPU calculation model can improve the computational efficiency of three-dimensional phase-field obviously, which is 13 times to single GPU, and the problem scales have been expanded to 8193. The feasibility of two optimization schemes is shown, and the overlap of MPI and GPU computing optimization has better performance, which is 1.7 times to basic multi-GPU model, when 21 GPUs are used.

Estimation of Critical Gap Based on Raff's Definition

PubMed Central

Guo, Rui-jun; Wang, Xiao-jing; Wang, Wan-xiang

2014-01-01

Critical gap is an important parameter used to calculate the capacity and delay of minor road in gap acceptance theory of unsignalized intersections. At an unsignalized intersection with two one-way traffic flows, it is assumed that two events are independent between vehicles' arrival of major stream and vehicles' arrival of minor stream. The headways of major stream follow M3 distribution. Based on Raff's definition of critical gap, two calculation models are derived, which are named M3 definition model and revised Raff's model. Both models use total rejected coefficient. Different calculation models are compared by simulation and new models are found to be valid. The conclusion reveals that M3 definition model is simple and valid. Revised Raff's model strictly obeys the definition of Raff's critical gap and its application field is more extensive than Raff's model. It can get a more accurate result than the former Raff's model. The M3 definition model and revised Raff's model can derive accordant result. PMID:25574160

Estimation of critical gap based on Raff's definition.

PubMed

Guo, Rui-jun; Wang, Xiao-jing; Wang, Wan-xiang

2014-01-01

Critical gap is an important parameter used to calculate the capacity and delay of minor road in gap acceptance theory of unsignalized intersections. At an unsignalized intersection with two one-way traffic flows, it is assumed that two events are independent between vehicles' arrival of major stream and vehicles' arrival of minor stream. The headways of major stream follow M3 distribution. Based on Raff's definition of critical gap, two calculation models are derived, which are named M3 definition model and revised Raff's model. Both models use total rejected coefficient. Different calculation models are compared by simulation and new models are found to be valid. The conclusion reveals that M3 definition model is simple and valid. Revised Raff's model strictly obeys the definition of Raff's critical gap and its application field is more extensive than Raff's model. It can get a more accurate result than the former Raff's model. The M3 definition model and revised Raff's model can derive accordant result.

Analytical calculation of vibrations of electromagnetic origin in electrical machines

NASA Astrophysics Data System (ADS)

McCloskey, Alex; Arrasate, Xabier; Hernández, Xabier; Gómez, Iratxo; Almandoz, Gaizka

2018-01-01

Electrical motors are widely used and are often required to satisfy comfort specifications. Thus, vibration response estimations are necessary to reach optimum machine designs. This work presents an improved analytical model to calculate vibration response of an electrical machine. The stator and windings are modelled as a double circular cylindrical shell. As the stator is a laminated structure, orthotropic properties are applied to it. The values of those material properties are calculated according to the characteristics of the motor and the known material properties taken from previous works. Therefore, the model proposed takes into account the axial direction, so that length is considered, and also the contribution of windings, which differs from one machine to another. These aspects make the model valuable for a wide range of electrical motor types. In order to validate the analytical calculation, natural frequencies are calculated and compared to those obtained by Finite Element Method (FEM), giving relative errors below 10% for several circumferential and axial mode order combinations. It is also validated the analytical vibration calculation with acceleration measurements in a real machine. The comparison shows good agreement for the proposed model, being the most important frequency components in the same magnitude order. A simplified two dimensional model is also applied and the results obtained are not so satisfactory.

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

NASA Technical Reports Server (NTRS)

Good, Brian S.

2004-01-01

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

Neutron Electric Dipole Moment in the Standard Model: Complete Three-Loop Calculation of the Valence Quark Contributions

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

Czarnecki, A.; Krause, B.

1997-06-01

We present a complete three-loop calculation of the electric dipole moment of the u and d quarks in the standard model. For the d quark, more relevant for the experimentally important neutron electric dipole moment, we find cancellations which lead to an order of magnitude suppression compared with previous estimates. {copyright} {ital 1997} {ital The American Physical Society}

A theoretical trombone

NASA Astrophysics Data System (ADS)

LoPresto, Michael C.

2014-09-01

What follows is a description of a theoretical model designed to calculate the playing frequencies of the musical pitches produced by a trombone. The model is based on quantitative treatments that demonstrate the effects of the flaring bell and cup-shaped mouthpiece sections on these frequencies and can be used to calculate frequencies that compare well to both the desired frequencies of the musical pitches and those actually played on a real trombone.

Radiative capture of proton by ^{12}C at low energy

NASA Astrophysics Data System (ADS)

Irgaziev, Bakhadir Fayzullaevich; Nabi, Jameel-Un; Kabir, Abdul

2018-07-01

Within the framework of potential cluster model, astrophysical S-factor of radiative capture reaction ^{12}C (p,γ)^{13}N has been calculated in the two body cluster model for the energy range 0-1 MeV. The nuclear interaction in the initial and final states is described by the Woods-Saxon potential. The calculated astrophysical S-factor and rates are compared with known experimental results.

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

PubMed

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

2017-06-18

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

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.

Comparison of TG-43 and TG-186 in breast irradiation using a low energy electronic brachytherapy source.

PubMed

White, Shane A; Landry, Guillaume; Fonseca, Gabriel Paiva; Holt, Randy; Rusch, Thomas; Beaulieu, Luc; Verhaegen, Frank; Reniers, Brigitte

2014-06-01

The recently updated guidelines for dosimetry in brachytherapy in TG-186 have recommended the use of model-based dosimetry calculations as a replacement for TG-43. TG-186 highlights shortcomings in the water-based approach in TG-43, particularly for low energy brachytherapy sources. The Xoft Axxent is a low energy (<50 kV) brachytherapy system used in accelerated partial breast irradiation (APBI). Breast tissue is a heterogeneous tissue in terms of density and composition. Dosimetric calculations of seven APBI patients treated with Axxent were made using a model-based Monte Carlo platform for a number of tissue models and dose reporting methods and compared to TG-43 based plans. A model of the Axxent source, the S700, was created and validated against experimental data. CT scans of the patients were used to create realistic multi-tissue/heterogeneous models with breast tissue segmented using a published technique. Alternative water models were used to isolate the influence of tissue heterogeneity and backscatter on the dose distribution. Dose calculations were performed using Geant4 according to the original treatment parameters. The effect of the Axxent balloon applicator used in APBI which could not be modeled in the CT-based model, was modeled using a novel technique that utilizes CAD-based geometries. These techniques were validated experimentally. Results were calculated using two dose reporting methods, dose to water (Dw,m) and dose to medium (Dm,m), for the heterogeneous simulations. All results were compared against TG-43-based dose distributions and evaluated using dose ratio maps and DVH metrics. Changes in skin and PTV dose were highlighted. All simulated heterogeneous models showed a reduced dose to the DVH metrics that is dependent on the method of dose reporting and patient geometry. Based on a prescription dose of 34 Gy, the average D90 to PTV was reduced by between ~4% and ~40%, depending on the scoring method, compared to the TG-43 result. Peak skin dose is also reduced by 10%-15% due to the absence of backscatter not accounted for in TG-43. The balloon applicator also contributed to the reduced dose. Other ROIs showed a difference depending on the method of dose reporting. TG-186-based calculations produce results that are different from TG-43 for the Axxent source. The differences depend strongly on the method of dose reporting. This study highlights the importance of backscatter to peak skin dose. Tissue heterogeneities, applicator, and patient geometries demonstrate the need for a more robust dose calculation method for low energy brachytherapy sources.

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.

A new method to optimize natural convection heat sinks

NASA Astrophysics Data System (ADS)

Lampio, K.; Karvinen, R.

2017-08-01

The performance of a heat sink cooled by natural convection is strongly affected by its geometry, because buoyancy creates flow. Our model utilizes analytical results of forced flow and convection, and only conduction in a solid, i.e., the base plate and fins, is solved numerically. Sufficient accuracy for calculating maximum temperatures in practical applications is proved by comparing the results of our model with some simple analytical and computational fluid dynamics (CFD) solutions. An essential advantage of our model is that it cuts down on calculation CPU time by many orders of magnitude compared with CFD. The shorter calculation time makes our model well suited for multi-objective optimization, which is the best choice for improving heat sink geometry, because many geometrical parameters with opposite effects influence the thermal behavior. In multi-objective optimization, optimal locations of components and optimal dimensions of the fin array can be found by simultaneously minimizing the heat sink maximum temperature, size, and mass. This paper presents the principles of the particle swarm optimization (PSO) algorithm and applies it as a basis for optimizing existing heat sinks.

Comparisons of Calculations with PARTRAC and NOREC: Transport of Electrons in Liquid Water

PubMed Central

Dingfelder, M.; Ritchie, R. H.; Turner, J. E.; Friedland, W.; Paretzke, H. G.; Hamm, R. N.

2013-01-01

Monte Carlo computer models that simulate the detailed, event-by-event transport of electrons in liquid water are valuable for the interpretation and understanding of findings in radiation chemistry and radiation biology. Because of the paucity of experimental data, such efforts must rely on theoretical principles and considerable judgment in their development. Experimental verification of numerical input is possible to only a limited extent. Indirect support for model validity can be gained from a comparison of details between two independently developed computer codes as well as the observable results calculated with them. In this study, we compare the transport properties of electrons in liquid water using two such models, PARTRAC and NOREC. Both use interaction cross sections based on plane-wave Born approximations and a numerical parameterization of the complex dielectric response function for the liquid. The models are described and compared, and their similarities and differences are highlighted. Recent developments in the field are discussed and taken into account. The calculated stopping powers, W values, and slab penetration characteristics are in good agreement with one another and with other independent sources. PMID:18439039

Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene.

PubMed

Calborean, Adrian; Morari, Cristian; Maldivi, Pascale

2018-01-15

The molecular doping of graphene with π-stacked conjugated molecules has been widely studied during the last 10 years, both experimentally or using first-principle calculations, mainly with strongly acceptor or donor molecules. Macrocyclic metal complexes have been far less studied and their behavior on graphene is less clear-cut. The present density functional theory study of cobalt porphyrin and phthalocyanine adsorbed on monolayer or bilayer graphene allows to compare the outcomes of two models, either a finite-sized flake of graphene or an infinite 2D material using periodic calculations. The electronic structures yielded by both models are compared, with a focus on the density of states around the Fermi level. Apart from the crucial choice of calculation conditions, this investigation also shows that unlike strongly donating or accepting organic dopants, these macrocycles do not induce a significant doping of the graphene sheet and that a finite size model of graphene flake may be confidently used for most modeling purposes. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

An Investigation of Two Finite Element Modeling Solutions for Biomechanical Simulation Using a Case Study of a Mandibular Bone.

PubMed

Liu, Yun-Feng; Fan, Ying-Ying; Dong, Hui-Yue; Zhang, Jian-Xing

2017-12-01

The method used in biomechanical modeling for finite element method (FEM) analysis needs to deliver accurate results. There are currently two solutions used in FEM modeling for biomedical model of human bone from computerized tomography (CT) images: one is based on a triangular mesh and the other is based on the parametric surface model and is more popular in practice. The outline and modeling procedures for the two solutions are compared and analyzed. Using a mandibular bone as an example, several key modeling steps are then discussed in detail, and the FEM calculation was conducted. Numerical calculation results based on the models derived from the two methods, including stress, strain, and displacement, are compared and evaluated in relation to accuracy and validity. Moreover, a comprehensive comparison of the two solutions is listed. The parametric surface based method is more helpful when using powerful design tools in computer-aided design (CAD) software, but the triangular mesh based method is more robust and efficient.

Hunting down the best model of inflation with Bayesian evidence

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

Martin, Jerome; Ringeval, Christophe; Trotta, Roberto

2011-03-15

We present the first calculation of the Bayesian evidence for different prototypical single field inflationary scenarios, including representative classes of small field and large field models. This approach allows us to compare inflationary models in a well-defined statistical way and to determine the current 'best model of inflation'. The calculation is performed numerically by interfacing the inflationary code FieldInf with MultiNest. We find that small field models are currently preferred, while large field models having a self-interacting potential of power p>4 are strongly disfavored. The class of small field models as a whole has posterior odds of approximately 3 ratiomore » 1 when compared with the large field class. The methodology and results presented in this article are an additional step toward the construction of a full numerical pipeline to constrain the physics of the early Universe with astrophysical observations. More accurate data (such as the Planck data) and the techniques introduced here should allow us to identify conclusively the best inflationary model.« 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.

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.

Wheel life prediction model - an alternative to the FASTSIM algorithm for RCF

NASA Astrophysics Data System (ADS)

Hossein-Nia, Saeed; Sichani, Matin Sh.; Stichel, Sebastian; Casanueva, Carlos

2018-07-01

In this article, a wheel life prediction model considering wear and rolling contact fatigue (RCF) is developed and applied to a heavy-haul locomotive. For wear calculations, a methodology based on Archard's wear calculation theory is used. The simulated wear depth is compared with profile measurements within 100,000 km. For RCF, a shakedown-based theory is applied locally, using the FaStrip algorithm to estimate the tangential stresses instead of FASTSIM. The differences between the two algorithms on damage prediction models are studied. The running distance between the two reprofiling due to RCF is estimated based on a Wöhler-like relationship developed from laboratory test results from the literature and the Palmgren-Miner rule. The simulated crack locations and their angles are compared with a five-year field study. Calculations to study the effects of electro-dynamic braking, track gauge, harder wheel material and the increase of axle load on the wheel life are also carried out.

Shape dependence of two-cylinder Rényi entropies for free bosons on a lattice

NASA Astrophysics Data System (ADS)

Chojnacki, Leilee; Cook, Caleb Q.; Dalidovich, Denis; Hayward Sierens, Lauren E.; Lantagne-Hurtubise, Étienne; Melko, Roger G.; Vlaar, Tiffany J.

2016-10-01

Universal scaling terms occurring in Rényi entanglement entropies have the potential to bring new understanding to quantum critical points in free and interacting systems. Quantitative comparisons between analytical continuum theories and numerical calculations on lattice models play a crucial role in advancing such studies. In this paper, we exactly calculate the universal two-cylinder shape dependence of entanglement entropies for free bosons on finite-size square lattices, and compare to approximate functions derived in the continuum using several different Ansätze. Although none of these Ansätze are exact in the thermodynamic limit, we find that numerical fits are in good agreement with continuum functions derived using the anti-de Sitter/conformal field theory correspondence, an extensive mutual information model, and a quantum Lifshitz model. We use fits of our lattice data to these functions to calculate universal scalars defined in the thin-cylinder limit, and compare to values previously obtained for the free boson field theory in the continuum.

MTCLIM: a mountain microclimate simulation model

Treesearch

Roger D. Hungerford; Ramakrishna R. Nemani; Steven W. Running; Joseph C. Coughlan

1989-01-01

A model for calculating daily microclimate conditions in mountainous terrain is presented. Daily air temperature, shortwave radiation, relative humidity, and precipitation are extrapolated form data measured at National Weather Service stations. The model equations are given and the paper describes how to execute the model. Model outputs are compared with observed data...

Intramolecular addition of cysteine thiyl radical to phenylalanine and tyrosine in model peptides, Phe (CysS•) and Tyr(CysS•): a computational study

PubMed Central

Naumov, Sergej; Schöneich, Christian

2009-01-01

Density Functional Theory (DFT) and ab initio calculations were carried out to evaluate the potential for intramolecular addition of cysteine (Cys) thiyl radicals (CysS•) to aromatic amino acids (Phe and Tyr) in water. These calculations yielded stable cyclic conformations, in which π-complexes were more stable than cyclohexadienyl radicals in water. In these π-complexes, the C2-S distances were significantly shorter compared to the C1-S and C3-S distances. Comparable results on the relative stabilities were obtained for model calculations for the addition of HS•/CH3S• to toluene and para-hydroxytoluene. The adduct of thiyl radicals with Phe was more stable than that with Tyr, and the stabilization energies depended on the C-terminal substituents. PMID:19309133

Development and external multicenter validation of Chinese Prostate Cancer Consortium prostate cancer risk calculator for initial prostate biopsy.

PubMed

Chen, Rui; Xie, Liping; Xue, Wei; Ye, Zhangqun; Ma, Lulin; Gao, Xu; Ren, Shancheng; Wang, Fubo; Zhao, Lin; Xu, Chuanliang; Sun, Yinghao

2016-09-01

Substantial differences exist in the relationship of prostate cancer (PCa) detection rate and prostate-specific antigen (PSA) level between Western and Asian populations. Classic Western risk calculators, European Randomized Study for Screening of Prostate Cancer Risk Calculator, and Prostate Cancer Prevention Trial Risk Calculator, were shown to be not applicable in Asian populations. We aimed to develop and validate a risk calculator for predicting the probability of PCa and high-grade PCa (defined as Gleason Score sum 7 or higher) at initial prostate biopsy in Chinese men. Urology outpatients who underwent initial prostate biopsy according to the inclusion criteria were included. The multivariate logistic regression-based Chinese Prostate Cancer Consortium Risk Calculator (CPCC-RC) was constructed with cases from 2 hospitals in Shanghai. Discriminative ability, calibration and decision curve analysis were externally validated in 3 CPCC member hospitals. Of the 1,835 patients involved, PCa was identified in 338/924 (36.6%) and 294/911 (32.3%) men in the development and validation cohort, respectively. Multivariate logistic regression analyses showed that 5 predictors (age, logPSA, logPV, free PSA ratio, and digital rectal examination) were associated with PCa (Model 1) or high-grade PCa (Model 2), respectively. The area under the curve of Model 1 and Model 2 was 0.801 (95% CI: 0.771-0.831) and 0.826 (95% CI: 0.796-0.857), respectively. Both models illustrated good calibration and substantial improvement in decision curve analyses than any single predictors at all threshold probabilities. Higher predicting accuracy, better calibration, and greater clinical benefit were achieved by CPCC-RC, compared with European Randomized Study for Screening of Prostate Cancer Risk Calculator and Prostate Cancer Prevention Trial Risk Calculator in predicting PCa. CPCC-RC performed well in discrimination and calibration and decision curve analysis in external validation compared with Western risk calculators. CPCC-RC may aid in decision-making of prostate biopsy in Chinese or in other Asian populations with similar genetic and environmental backgrounds. Copyright © 2016 Elsevier Inc. All rights reserved.

Galactic cosmic ray abundances and spectra behind defined shielding.

PubMed

Heinrich, W; Benton, E V; Wiegel, B; Zens, R; Rusch, G

1994-10-01

LET spectra have been measured for lunar missions and for several near Earth orbits ranging from 28 degrees to 83 degrees inclination. In some of the experiments the flux of GCR was determined separately from contributions caused by interactions in the detector material. Results of these experiments are compared to model calculations. The general agreement justifies the use of the model to calculate GCR fluxes. The magnitude of variations caused by solar modulation, geomagnetic shielding, and shielding by matter determined from calculated LET spectra is generally in agreement with experimental data. However, more detailed investigations show that there are some weak points in modeling solar modulation and shielding by material. These points are discussed in more detail.

Calculation and Analysis of Dynamic Characteristics of Multilink Permanent Magnetic Actuator in Vacuum Circuit Breaker

NASA Astrophysics Data System (ADS)

Liu, Yingyi; Yuan, Haiwen; Zhang, Qingjie; Chen, Degui; Yuan, Haibin

The dynamic characteristics are the key issues in the optimum design of a permanent magnetic actuator (PMA). A new approach to forecast the dynamic characteristics of the multilink PMA is proposed. By carrying out further developments of ADAMS and ANSOFT, a mathematic calculation model describing the coupling of mechanical movement, electric circuit and magnetic field considering eddy current effect, is constructed. With this model, the dynamic characteristics of the multilink PMA are calculated and compared with the experimental results. Factors that affect the opening time of the multilink PMA are analyzed with the model as well. The method is capable of providing a reference for the design of the PMA.

Validation of the filament winding process model

NASA Technical Reports Server (NTRS)

Calius, Emilo P.; Springer, George S.; Wilson, Brian A.; Hanson, R. Scott

1987-01-01

Tests were performed toward validating the WIND model developed previously for simulating the filament winding of composite cylinders. In these tests two 24 in. long, 8 in. diam and 0.285 in. thick cylinders, made of IM-6G fibers and HBRF-55 resin, were wound at + or - 45 deg angle on steel mandrels. The temperatures on the inner and outer surfaces and inside the composite cylinders were recorded during oven cure. The temperatures inside the cylinders were also calculated by the WIND model. The measured and calculated temperatures were then compared. In addition, the degree of cure and resin viscosity distributions inside the cylinders were calculated for the conditions which existed in the tests.

Gamma-ray dose from an overhead plume

DOE PAGES

McNaughton, Michael W.; Gillis, Jessica McDonnel; Ruedig, Elizabeth; ...

2017-05-01

Standard plume models can underestimate the gamma-ray dose when most of the radioactive material is above the heads of the receptors. Typically, a model is used to calculate the air concentration at the height of the receptor, and the dose is calculated by multiplying the air concentration by a concentration-to-dose conversion factor. Models indicate that if the plume is emitted from a stack during stable atmospheric conditions, the lower edges of the plume may not reach the ground, in which case both the ground-level concentration and the dose are usually reported as zero. However, in such cases, the dose frommore » overhead gamma-emitting radionuclides may be substantial. Such underestimates could impact decision making in emergency situations. The Monte Carlo N-Particle code, MCNP, was used to calculate the overhead shine dose and to compare with standard plume models. At long distances and during unstable atmospheric conditions, the MCNP results agree with the standard models. As a result, at short distances, where many models calculate zero, the true dose (as modeled by MCNP) can be estimated with simple equations.« less

Validation of the MCNP computational model for neutron flux distribution with the neutron activation analysis measurement

NASA Astrophysics Data System (ADS)

Tiyapun, K.; Chimtin, M.; Munsorn, S.; Somchit, S.

2015-05-01

The objective of this work is to demonstrate the method for validating the predication of the calculation methods for neutron flux distribution in the irradiation tubes of TRIGA research reactor (TRR-1/M1) using the MCNP computer code model. The reaction rate using in the experiment includes 27Al(n, α)24Na and 197Au(n, γ)198Au reactions. Aluminium (99.9 wt%) and gold (0.1 wt%) foils and the gold foils covered with cadmium were irradiated in 9 locations in the core referred to as CT, C8, C12, F3, F12, F22, F29, G5, and G33. The experimental results were compared to the calculations performed using MCNP which consisted of the detailed geometrical model of the reactor core. The results from the experimental and calculated normalized reaction rates in the reactor core are in good agreement for both reactions showing that the material and geometrical properties of the reactor core are modelled very well. The results indicated that the difference between the experimental measurements and the calculation of the reactor core using the MCNP geometrical model was below 10%. In conclusion the MCNP computational model which was used to calculate the neutron flux and reaction rate distribution in the reactor core can be used for others reactor core parameters including neutron spectra calculation, dose rate calculation, power peaking factors calculation and optimization of research reactor utilization in the future with the confidence in the accuracy and reliability of the calculation.

A Combustion Model for the TWA 800 Center-Wing Fuel Tank Explosion

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

Baer, M.R.; Gross, R.J.

1998-10-02

In support of the National Transportation Safety Board investigation of the TWA Flight 800 accident, a combined experimental/computational effort was conducted that focused on quarter-scale testing and simulation of the fuel-air explosion in the Boeing 747 center wing fuel tank. This report summarizes the modeling approach used at Sandia National Laboratories. In this approach approximations are introduced that capture the essential physics associated with turbulent flame propagation in multiple compartment fuel tanks. This model efficiently defines the pressure loading conditions during a jet-fuel air explosion in a fuel tank confinement. Modeling calculations compare favorably with a variety of experimental quarter-scalemore » tests conducted in rigid confinement. The modeling describes well the overpressure history in several geometry configurations. Upon demonstrating a reasonable comparison to experimental observations, a parametric study of eight possible ignition sources is then discussed. Model calculations demonstrate that different loading conditions arise as the location of the ignition event is varied. By comparing the inferred damage and calculated impulses to that seen in the recovered tank, it maybe possible to reduce the number of likely sources. A possible extension of this work to better define tank damage includes coupling the combustion model as a pressure loading routine for structural failure analysis.« less

An Improved Radiative Transfer Model for Climate Calculations

NASA Technical Reports Server (NTRS)

Bergstrom, Robert W.; Mlawer, Eli J.; Sokolik, Irina N.; Clough, Shepard A.; Toon, Owen B.

1998-01-01

This paper presents a radiative transfer model that has been developed to accurately predict the atmospheric radiant flux in both the infrared and the solar spectrum with a minimum of computational effort. The model is designed to be included in numerical climate models To assess the accuracy of the model, the results are compared to other more detailed models for several standard cases in the solar and thermal spectrum. As the thermal spectrum has been treated in other publications, we focus here on the solar part of the spectrum. We perform several example calculations focussing on the question of absorption of solar radiation by gases and aerosols.

Computation of Turbulent Heat Transfer on the Walls of a 180 Degree Turn Channel With a Low Reynolds Number Reynolds Stress Model

NASA Technical Reports Server (NTRS)

Ameri, A. A.; Rigby, D. L.; Steinthorsson, E.; Gaugler, Raymond (Technical Monitor)

2002-01-01

The Low Reynolds number version of the Stress-omega model and the two equation k-omega model of Wilcox were used for the calculation of turbulent heat transfer in a 180 degree turn simulating an internal coolant passage. The Stress-omega model was chosen for its robustness. The turbulent thermal fluxes were calculated by modifying and using the Generalized Gradient Diffusion Hypothesis. The results showed that using this Reynolds Stress model allowed better prediction of heat transfer compared to the k-omega two equation model. This improvement however required a finer grid and commensurately more CPU time.

Finite Element Vibration Modeling and Experimental Validation for an Aircraft Engine Casing

NASA Astrophysics Data System (ADS)

Rabbitt, Christopher

This thesis presents a procedure for the development and validation of a theoretical vibration model, applies this procedure to a pair of aircraft engine casings, and compares select parameters from experimental testing of those casings to those from a theoretical model using the Modal Assurance Criterion (MAC) and linear regression coefficients. A novel method of determining the optimal MAC between axisymmetric results is developed and employed. It is concluded that the dynamic finite element models developed as part of this research are fully capable of modelling the modal parameters within the frequency range of interest. Confidence intervals calculated in this research for correlation coefficients provide important information regarding the reliability of predictions, and it is recommended that these intervals be calculated for all comparable coefficients. The procedure outlined for aligning mode shapes around an axis of symmetry proved useful, and the results are promising for the development of further optimization techniques.

Uncertainty Quantification of Evapotranspiration and Infiltration from Modeling and Historic Time Series at the Savannah River F-Area

NASA Astrophysics Data System (ADS)

Faybishenko, B.; Flach, G. P.

2012-12-01

The objectives of this presentation are: (a) to illustrate the application of Monte Carlo and fuzzy-probabilistic approaches for uncertainty quantification (UQ) in predictions of potential evapotranspiration (PET), actual evapotranspiration (ET), and infiltration (I), using uncertain hydrological or meteorological time series data, and (b) to compare the results of these calculations with those from field measurements at the U.S. Department of Energy Savannah River Site (SRS), near Aiken, South Carolina, USA. The UQ calculations include the evaluation of aleatory (parameter uncertainty) and epistemic (model) uncertainties. The effect of aleatory uncertainty is expressed by assigning the probability distributions of input parameters, using historical monthly averaged data from the meteorological station at the SRS. The combined effect of aleatory and epistemic uncertainties on the UQ of PET, ET, and Iis then expressed by aggregating the results of calculations from multiple models using a p-box and fuzzy numbers. The uncertainty in PETis calculated using the Bair-Robertson, Blaney-Criddle, Caprio, Hargreaves-Samani, Hamon, Jensen-Haise, Linacre, Makkink, Priestly-Taylor, Penman, Penman-Monteith, Thornthwaite, and Turc models. Then, ET is calculated from the modified Budyko model, followed by calculations of I from the water balance equation. We show that probabilistic and fuzzy-probabilistic calculations using multiple models generate the PET, ET, and Idistributions, which are well within the range of field measurements. We also show that a selection of a subset of models can be used to constrain the uncertainty quantification of PET, ET, and I.

Variations of High-Latitude Geomagnetic Pulsation Frequencies: A Comparison of Time-of-Flight Estimates and IMAGE Magnetometer Observations

NASA Astrophysics Data System (ADS)

Sandhu, J. K.; Yeoman, T. K.; James, M. K.; Rae, I. J.; Fear, R. C.

2018-01-01

The fundamental eigenfrequencies of standing Alfvén waves on closed geomagnetic field lines are estimated for the region spanning 5.9≤L < 9.5 over all MLT (Magnetic Local Time). The T96 magnetic field model and a realistic empirical plasma mass density model are employed using the time-of-flight approximation, refining previous calculations that assumed a relatively simplistic mass density model. An assessment of the implications of using different mass density models in the time-of-flight calculations is presented. The calculated frequencies exhibit dependences on field line footprint magnetic latitude and MLT, which are attributed to both magnetic field configuration and spatial variations in mass density. In order to assess the validity of the time-of-flight calculated frequencies, the estimates are compared to observations of FLR (Field Line Resonance) frequencies. Using IMAGE (International Monitor for Auroral Geomagnetic Effects) ground magnetometer observations obtained between 2001 and 2012, an automated FLR identification method is developed, based on the cross-phase technique. The average FLR frequency is determined, including variations with footprint latitude and MLT, and compared to the time-of-flight analysis. The results show agreement in the latitudinal and local time dependences. Furthermore, with the use of the realistic mass density model in the time-of-flight calculations, closer agreement with the observed FLR frequencies is obtained. The study is limited by the latitudinal coverage of the IMAGE magnetometer array, and future work will aim to extend the ground magnetometer data used to include additional magnetometer arrays.

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

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

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

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

DOE PAGES

Weck, Philippe F.; Kim, Eunja; Wang, Yifeng; ...

2017-08-01

Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematicallymore » compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.« less

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements.

PubMed

Weck, Philippe F; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N; Mills, Melissa M; Matteo, Edward N; Pellenq, Roland J-M

2017-08-01

Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

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

Weck, Philippe F.; Kim, Eunja; Wang, Yifeng

Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematicallymore » compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.« less

Elastic and viscoelastic calculations of stresses in sedimentary basins

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

Warpinski, N.R.

This study presents a method for estimating the stress state within reservoirs at depth using a time-history approach for both elastic and viscoelastic rock behavior. Two features of this model are particularly significant for stress calculations. The first is the time-history approach, where we assume that the present in situ stress is a result of the entire history of the rock mass, rather than due only to the present conditions. The model can incorporate: (1) changes in pore pressure due to gas generation; (2) temperature gradients and local thermal episodes; (3) consolidation and diagenesis through time-varying material properties; and (4)more » varying tectonic episodes. The second feature is the use of a new viscoelastic model. Rather than assume a form of the relaxation function, a complete viscoelastic solution is obtained from the elastic solution through the viscoelastic correspondence principal. Simple rate models are then applied to obtain the final rock behavior. Example calculations for some simple cases are presented that show the contribution of individual stress or strain components. Finally, a complete example of the stress history of rocks in the Piceance basin is attempted. This calculation compares favorably with present-day stress data in this location. This model serves as a predictor for natural fracture genesis and expected rock fracturing from the model is compared with actual fractures observed in this region. These results show that most current estimates of in situ stress at depth do not incorporate all of the important mechanisms and a more complete formulation, such as this study, is required for acceptable stress calculations. The method presented here is general and is applicable to any basin having a relatively simple geologic history. 25 refs., 18 figs.« less

Variability of pCO2 in surface waters and development of prediction model.

PubMed

Chung, Sewoong; Park, Hyungseok; Yoo, Jisu

2018-05-01

Inland waters are substantial sources of atmospheric carbon, but relevant data are rare in Asian monsoon regions including Korea. Emissions of CO 2 to the atmosphere depend largely on the partial pressure of CO 2 (pCO 2 ) in water; however, measured pCO 2 data are scarce and calculated pCO 2 can show large uncertainty. This study had three objectives: 1) to examine the spatial variability of pCO 2 in diverse surface water systems in Korea; 2) to compare pCO 2 calculated using pH-total alkalinity (Alk) and pH-dissolved inorganic carbon (DIC) with pCO 2 measured by an in situ submersible nondispersive infrared detector; and 3) to characterize the major environmental variables determining the variation of pCO 2 based on physical, chemical, and biological data collected concomitantly. Of 30 samples, 80% were found supersaturated in CO 2 with respect to the overlying atmosphere. Calculated pCO 2 using pH-Alk and pH-DIC showed weak prediction capability and large variations with respect to measured pCO 2 . Error analysis indicated that calculated pCO 2 is highly sensitive to the accuracy of pH measurements, particularly at low pH. Stepwise multiple linear regression (MLR) and random forest (RF) techniques were implemented to develop the most parsimonious model based on 10 potential predictor variables (pH, Alk, DIC, Uw, Cond, Turb, COD, DOC, TOC, Chla) by optimizing model performance. The RF model showed better performance than the MLR model, and the most parsimonious RF model (pH, Turb, Uw, Chla) improved pCO 2 prediction capability considerably compared with the simple calculation approach, reducing the RMSE from 527-544 to 105μatm at the study sites. Copyright © 2017 Elsevier B.V. All rights reserved.

Calculating the nutrient composition of recipes with computers.

PubMed

Powers, P M; Hoover, L W

1989-02-01

The objective of this research project was to compare the nutrient values computed by four commonly used computerized recipe calculation methods. The four methods compared were the yield factor, retention factor, summing, and simplified retention factor methods. Two versions of the summing method were modeled. Four pork entrée recipes were selected for analysis: roast pork, pork and noodle casserole, pan-broiled pork chops, and pork chops with vegetables. Assumptions were made about changes expected to occur in the ingredients during preparation and cooking. Models were designed to simulate the algorithms of the calculation methods using a microcomputer spreadsheet software package. Identical results were generated in the yield factor, retention factor, and summing-cooked models for roast pork. The retention factor and summing-cooked models also produced identical results for the recipe for pan-broiled pork chops. The summing-raw model gave the highest value for water in all four recipes and the lowest values for most of the other nutrients. A superior method or methods was not identified. However, on the basis of the capabilities provided with the yield factor and retention factor methods, more serious consideration of these two methods is recommended.

Problems With Risk Reclassification Methods for Evaluating Prediction Models

PubMed Central

Pepe, Margaret S.

2011-01-01

For comparing the performance of a baseline risk prediction model with one that includes an additional predictor, a risk reclassification analysis strategy has been proposed. The first step is to cross-classify risks calculated according to the 2 models for all study subjects. Summary measures including the percentage of reclassification and the percentage of correct reclassification are calculated, along with 2 reclassification calibration statistics. The author shows that interpretations of the proposed summary measures and P values are problematic. The author's recommendation is to display the reclassification table, because it shows interesting information, but to use alternative methods for summarizing and comparing model performance. The Net Reclassification Index has been suggested as one alternative method. The author argues for reporting components of the Net Reclassification Index because they are more clinically relevant than is the single numerical summary measure. PMID:21555714

Acidity in DMSO from the embedded cluster integral equation quantum solvation model.

PubMed

Heil, Jochen; Tomazic, Daniel; Egbers, Simon; Kast, Stefan M

2014-04-01

The embedded cluster reference interaction site model (EC-RISM) is applied to the prediction of acidity constants of organic molecules in dimethyl sulfoxide (DMSO) solution. EC-RISM is based on a self-consistent treatment of the solute's electronic structure and the solvent's structure by coupling quantum-chemical calculations with three-dimensional (3D) RISM integral equation theory. We compare available DMSO force fields with reference calculations obtained using the polarizable continuum model (PCM). The results are evaluated statistically using two different approaches to eliminating the proton contribution: a linear regression model and an analysis of pK(a) shifts for compound pairs. Suitable levels of theory for the integral equation methodology are benchmarked. The results are further analyzed and illustrated by visualizing solvent site distribution functions and comparing them with an aqueous environment.

Human body shape index based on an experimentally derived model of human growth.

PubMed

Lebiedowska, Maria K; Alter, Katharine E; Stanhope, Steven J

2008-01-01

To test the assumption of geometrically similar growth by developing experimentally derived models of human body growth during the age interval of 5 to 18 years; to use these derived growth models to establish a new human body shape index (HBSI) based on natural age-related changes in human body shape (HBS); and to compare various metrics of relative body weight (body mass index [BMI], ponderal index [PI], and HBSI) in a sample of 5- to 18-year-old children. Nondisabled Polish children (n = 847) participated in this descriptive study. To model growth, the best fit between body height (H) and body mass (M) was calculated for each sex using the allometric equation M = m(i) H(chi). HBSI was calculated separately for girls and boys, using sex-specific values for chi and a general HBSI from combined data. The customary BMI and PI were calculated and compared with HBSI values. The models of growth were M = 13.11H(2.84) (R2 = 0.90) for girls and M = 13.64H(2.68) (R2 = 0.91) for boys. HBSI values contained less inherent variability and were less influenced by growth (age and height) compared with BMI and PI. Age-related growth during childhood is sex-specific and not geometrically similar. Therefore, indices of HBS formulated from experimentally derived models of human growth are superior to customary geometric similarity-based indices for characterizing HBS in children during the formative growth years.

A New Scoring System to Predict the Risk for High-risk Adenoma and Comparison of Existing Risk Calculators.

PubMed

Murchie, Brent; Tandon, Kanwarpreet; Hakim, Seifeldin; Shah, Kinchit; O'Rourke, Colin; Castro, Fernando J

2017-04-01

Colorectal cancer (CRC) screening guidelines likely over-generalizes CRC risk, 35% of Americans are not up to date with screening, and there is growing incidence of CRC in younger patients. We developed a practical prediction model for high-risk colon adenomas in an average-risk population, including an expanded definition of high-risk polyps (≥3 nonadvanced adenomas), exposing higher than average-risk patients. We also compared results with previously created calculators. Patients aged 40 to 59 years, undergoing first-time average-risk screening or diagnostic colonoscopies were evaluated. Risk calculators for advanced adenomas and high-risk adenomas were created based on age, body mass index, sex, race, and smoking history. Previously established calculators with similar risk factors were selected for comparison of concordance statistic (c-statistic) and external validation. A total of 5063 patients were included. Advanced adenomas, and high-risk adenomas were seen in 5.7% and 7.4% of the patient population, respectively. The c-statistic for our calculator was 0.639 for the prediction of advanced adenomas, and 0.650 for high-risk adenomas. When applied to our population, all previous models had lower c-statistic results although one performed similarly. Our model compares favorably to previously established prediction models. Age and body mass index were used as continuous variables, likely improving the c-statistic. It also reports absolute predictive probabilities of advanced and high-risk polyps, allowing for more individualized risk assessment of CRC.

Petroleum taxation: a comparison between Russia and Kazakhstan

NASA Astrophysics Data System (ADS)

Tsibulnikova, M. R.; Salata, D. V.; Drebot, V. V.; Vorozheykina, E. A.

2016-09-01

The paper compares mineral resource recovery taxes for oil to be paid in Kazakhstan and the RF. It provides a case study on an average Kazakh oil and gas company and presents tax calculations as an example. To compare the taxation systems in Kazakhstan and the RF, the situation is modelled as if the field was located in the RF and the relevant calculations are carried out in compliance with national laws and regulations.

Automated Transition State Theory Calculations for High-Throughput Kinetics.

PubMed

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

2017-09-21

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

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.

Finite elements for the calculation of turbulent flows in three-dimensional complex geometries

NASA Astrophysics Data System (ADS)

Ruprecht, A.

A finite element program for the calculation of incompressible turbulent flows is presented. In order to reduce the required storage an iterative algorithm is used which solves the necessary equations sequentially. The state of turbulence is defined by the k-epsilon model. In addition to the standard k-epsilon model, the modification of Bardina et al., taking into account the rotation of the mean flow, is investigated. With this program, the flow in the draft tube of a Kaplan turbine is examined. Calculations are carried out for swirling and nonswirling entrance flow. The results are compared with measurements.

Evaluation of standard radiation atmosphere aerosol models for a coastal environment

NASA Technical Reports Server (NTRS)

Whitlock, C. H.; Suttles, J. T.; Sebacher, D. I.; Fuller, W. H.; Lecroy, S. R.

1986-01-01

Calculations are compared with data from an experiment to evaluate the utility of standard radiation atmosphere (SRA) models for defining aerosol properties in atmospheric radiation computations. Initial calculations with only SRA aerosols in a four-layer atmospheric column simulation allowed a sensitivity study and the detection of spectral trends in optical depth, which differed from measurements. Subsequently, a more detailed analysis provided a revision in the stratospheric layer, which brought calculations in line with both optical depth and skylight radiance data. The simulation procedure allows determination of which atmospheric layers influence both downwelling and upwelling radiation spectra.

Influence of channel base current and varying return stroke speed on the calculated fields of three important return stroke models

NASA Technical Reports Server (NTRS)

Thottappillil, Rajeev; Uman, Martin A.; Diendorfer, Gerhard

1991-01-01

Compared here are the calculated fields of the Traveling Current Source (TCS), Modified Transmission Line (MTL), and the Diendorfer-Uman (DU) models with a channel base current assumed in Nucci et al. on the one hand and with the channel base current assumed in Diendorfer and Uman on the other hand. The characteristics of the field wave shapes are shown to be very sensitive to the channel base current, especially the field zero crossing at 100 km for the TCS and DU models, and the magnetic hump after the initial peak at close range for the TCS models. Also, the DU model is theoretically extended to include any arbitrarily varying return stroke speed with height. A brief discussion is presented on the effects of an exponentially decreasing speed with height on the calculated fields for the TCS, MTL, and DU models.

A PRELIMINARY JUPITER MODEL

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

Hubbard, W. B.; Militzer, B.

In anticipation of new observational results for Jupiter's axial moment of inertia and gravitational zonal harmonic coefficients from the forthcoming Juno orbiter, we present a number of preliminary Jupiter interior models. We combine results from ab initio computer simulations of hydrogen–helium mixtures, including immiscibility calculations, with a new nonperturbative calculation of Jupiter's zonal harmonic coefficients, to derive a self-consistent model for the planet's external gravity and moment of inertia. We assume helium rain modified the interior temperature and composition profiles. Our calculation predicts zonal harmonic values to which measurements can be compared. Although some models fit the observed (pre-Juno) second-more » and fourth-order zonal harmonics to within their error bars, our preferred reference model predicts a fourth-order zonal harmonic whose absolute value lies above the pre-Juno error bars. This model has a dense core of about 12 Earth masses and a hydrogen–helium-rich envelope with approximately three times solar metallicity.« 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

An analytical approach to obtaining JWL parameters from cylinder tests

NASA Astrophysics Data System (ADS)

Sutton, B. D.; Ferguson, J. W.; Hodgson, A. N.

2017-01-01

An analytical method for determining parameters for the JWL Equation of State from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated pressure-relative volume (p-Vr) curves agree with those produced by hydro-code modelling. The average calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-relative volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-Vr curve. The calculated energy is within 1.6% of that predicted by the model.

Gamow-Teller Strength Distributions for pf-shell Nuclei and its Implications in Astrophysics

NASA Astrophysics Data System (ADS)

Rahman, M.-U.; Nabi, J.-U.

2009-08-01

The {pf}-shell nuclei are present in abundance in the pre-supernova and supernova phases and these nuclei are considered to play an important role in the dynamics of core collapse supernovae. The B(GT) values are calculated for the {pf}-shell nuclei 55Co and 57Zn using the pn-QRPA theory. The calculated B(GT) strengths have differences with earlier reported shell model calculations, however, the results are in good agreement with the experimental data. These B(GT) strengths are used in the calculations of weak decay rates which play a decisive role in the core-collapse supernovae dynamics and nucleosynthesis. Unlike previous calculations the so-called Brink's hypothesis is not assumed in the present calculation which leads to a more realistic estimate of weak decay rates. The electron capture rates are calculated over wide grid of temperature ({0.01} × 109 - 30 × 109 K) and density (10-1011 g-cm-3). Our rates are enhanced compared to the reported shell model rates. This enhancement is attributed partly to the liberty of selecting a huge model space, allowing consideration of many more excited states in the present electron capture rates calculations.

The induced electric field due to a current transient

NASA Astrophysics Data System (ADS)

Beck, Y.; Braunstein, A.; Frankental, S.

2007-05-01

Calculations and measurements of the electric fields, induced by a lightning strike, are important for understanding the phenomenon and developing effective protection systems. In this paper, a novel approach to the calculation of the electric fields due to lightning strikes, using a relativistic approach, is presented. This approach is based on a known current wave-pair model, representing the lightning current wave. The model presented is one that describes the lightning current wave, either at the first stage of the descending charge wave from the cloud or at the later stage of the return stroke. The electric fields computed are cylindrically symmetric. A simplified method for the calculation of the electric field is achieved by using special relativity theory and relativistic considerations. The proposed approach, described in this paper, is based on simple expressions (by applying Coulomb's law) compared with much more complicated partial differential equations based on Maxwell's equations. A straight forward method of calculating the electric field due to a lightning strike, modelled as a negative-positive (NP) wave-pair, is determined by using the special relativity theory in order to calculate the 'velocity field' and relativistic concepts for calculating the 'acceleration field'. These fields are the basic elements required for calculating the total field resulting from the current wave-pair model. Moreover, a modified simpler method using sub models is represented. The sub-models are filaments of either static charges or charges at constant velocity only. Combining these simple sub-models yields the total wave-pair model. The results fully agree with that obtained by solving Maxwell's equations for the discussed problem.

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

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.

DART model for irradiation-induced swelling of uranium silicide dispersion fuel elements

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

Rest, J.; Hofman, G.L.

1999-04-01

Models for the interaction of uranium silicide dispersion fuels with an aluminum matrix, for the resultant reaction product swelling, and for the calculation of the stress gradient within the fuel particles are described within the context of DART fission-gas-induced swelling models. The effects of an aluminide shell on fuel particle swelling are evaluated. Validation of the model is demonstrated by comparing DART calculations with irradiation data for the swelling of U{sub 3}SiAl-Al and U{sub 3}Si{sub 2}-Al in variously designed dispersion fuel elements.

Feasibility of supersonic diode pumped alkali lasers: Model calculations

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

Barmashenko, B. D.; Rosenwaks, S.

The feasibility of supersonic operation of diode pumped alkali lasers (DPALs) is studied for Cs and K atoms applying model calculations, based on a semi-analytical model previously used for studying static and subsonic flow DPALs. The operation of supersonic lasers is compared with that measured and modeled in subsonic lasers. The maximum power of supersonic Cs and K lasers is found to be higher than that of subsonic lasers with the same resonator and alkali density at the laser inlet by 25% and 70%, respectively. These results indicate that for scaling-up the power of DPALs, supersonic expansion should be considered.

Research into Influence of Gaussian Beam on Terahertz Radar Cross Section of a Semicircular Boss

NASA Astrophysics Data System (ADS)

Li, Hui-Yu; Li, Qi; She, Jian-Yu; Zhao, Yong-Peng; Chen, De-Ying; Wang, Qi

2013-08-01

In radar cross section (RCS) calculation of a rough surface, the model can be simplified into the scattering of geometrically idealized bosses on a surface. Thus the problem of the RCS calculation of a rough surface is changed to the RCS calculation of the semicircular boss. The RCS measurement of scale model can help save time and money. The utilization of terahertz in RCS is attractive because of its special properties: the wavelength of the terahertz wave can help limit the size of the model in a suitable range in the measurement of the scale model and get more detailed data in the measurement of the real object. However, usually the incident beam of a terahertz source is a Gaussian beam; in the theoretical RCS estimation, usually a plane wave is assumed as the incident beam for sake of simplicity which may lead to an error between the measurement and calculation results. In this paper, the method of images is used to calculate the RCS of a semicircular boss at 2.52 THz and the results are compared to the one calculated when the incident beam is a plane wave.

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

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.

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

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

PubMed

Mankodi, T K; Bhandarkar, U V; Puranik, B P

2017-08-28

A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

Calculations of the Electric Fields in Liquid Solutions

PubMed Central

Fried, Stephen D.; Wang, Lee-Ping; Boxer, Steven G.; Ren, Pengyu; Pande, Vijay S.

2014-01-01

The electric field created by a condensed phase environment is a powerful and convenient descriptor for intermolecular interactions. Not only does it provide a unifying language to compare many different types of interactions, but it also possesses clear connections to experimental observables, such as vibrational Stark effects. We calculate here the electric fields experienced by a vibrational chromophore (the carbonyl group of acetophenone) in an array of solvents of diverse polarities using molecular dynamics simulations with the AMOEBA polarizable force field. The mean and variance of the calculated electric fields correlate well with solvent-induced frequency shifts and band broadening, suggesting Stark effects as the underlying mechanism of these key solution phase spectral effects. Compared to fixed-charge and continuum models, AMOEBA was the only model examined that could describe non-polar, polar, and hydrogen bonding environments in a consistent fashion. Nevertheless, we found that fixed-charge force fields and continuum models were able to replicate some results of the polarizable simulations accurately, allowing us to clearly identify which properties and situations require explicit polarization and/or atomistic representations to be modeled properly, and for which properties and situations simpler models are sufficient. We also discuss the ramifications of these results for modeling electrostatics in complex environments, such as proteins. PMID:24304155

LDEF Satellite Radiation Analyses

NASA Technical Reports Server (NTRS)

Armstrong, T. W.; Colborn, B. L.

1996-01-01

Model calculations and analyses have been carried out to compare with several sets of data (dose, induced radioactivity in various experiment samples and spacecraft components, fission foil measurements, and LET spectra) from passive radiation dosimetry on the Long Duration Exposure Facility (LDEF) satellite, which was recovered after almost six years in space. The calculations and data comparisons are used to estimate the accuracy of current models and methods for predicting the ionizing radiation environment in low earth orbit. The emphasis is on checking the accuracy of trapped proton flux and anisotropy models.

Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction

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

Yang, Li; Tunega, Daniel; Xu, Lai

2013-08-29

In a previous study (J. Phys. Chem. C 2011, 115, 12403) cluster models for the TiO2 rutile (110) surface and MP2 calculations were used to develop an analytic potential energy function for dimethyl methylphosphonate (DMMP) interacting with this surface. In the work presented here, this analytic potential and MP2 cluster models are compared with DFT "slab" calculations for DMMP interacting with the TiO2 (110) surface and with DFT cluster models for the TiO2 (110) surface. The DFT slab calculations were performed with the PW91 and PBE functionals. The analytic potential gives DMMP/ TiO2 (110) potential energy curves in excellent agreementmore » with those obtained from the slab calculations. The cluster models for the TiO2 (110) surface, used for the MP2 calculations, were extended to DFT calculations with the B3LYP, PW91, and PBE functional. These DFT calculations do not give DMMP/TiO2 (110) interaction energies which agree with those from the DFT slab calculations. Analyses of the wave functions for these cluster models show that they do not accurately represent the HOMO and LUMO for the surface, which should be 2p and 3d orbitals, respectively, and the models also do not give an accurate band gap. The MP2 cluster models do not accurately represent the LUMO and that they give accurate DMMP/TiO2 (110) interaction energies is apparently fortuitous, arising from their highly inaccurate band gaps. Accurate cluster models, consisting of 7, 10, and 15 Ti-atoms and which have the correct HOMO and LUMO properties, are proposed. The work presented here illustrates the care that must be taken in "constructing" cluster models which accurately model surfaces.« less

Evaluation of atmospheric nitrogen deposition model performance in the context of U.S. critical load assessments

NASA Astrophysics Data System (ADS)

Williams, Jason J.; Chung, Serena H.; Johansen, Anne M.; Lamb, Brian K.; Vaughan, Joseph K.; Beutel, Marc

2017-02-01

Air quality models are widely used to estimate pollutant deposition rates and thereby calculate critical loads and critical load exceedances (model deposition > critical load). However, model operational performance is not always quantified specifically to inform these applications. We developed a performance assessment approach designed to inform critical load and exceedance calculations, and applied it to the Pacific Northwest region of the U.S. We quantified wet inorganic N deposition performance of several widely-used air quality models, including five different Community Multiscale Air Quality Model (CMAQ) simulations, the Tdep model, and 'PRISM x NTN' model. Modeled wet inorganic N deposition estimates were compared to wet inorganic N deposition measurements at 16 National Trends Network (NTN) monitoring sites, and to annual bulk inorganic N deposition measurements at Mount Rainier National Park. Model bias (model - observed) and error (|model - observed|) were expressed as a percentage of regional critical load values for diatoms and lichens. This novel approach demonstrated that wet inorganic N deposition bias in the Pacific Northwest approached or exceeded 100% of regional diatom and lichen critical load values at several individual monitoring sites, and approached or exceeded 50% of critical loads when averaged regionally. Even models that adjusted deposition estimates based on deposition measurements to reduce bias or that spatially-interpolated measurement data, had bias that approached or exceeded critical loads at some locations. While wet inorganic N deposition model bias is only one source of uncertainty that can affect critical load and exceedance calculations, results demonstrate expressing bias as a percentage of critical loads at a spatial scale consistent with calculations may be a useful exercise for those performing calculations. It may help decide if model performance is adequate for a particular calculation, help assess confidence in calculation results, and highlight cases where a non-deterministic approach may be needed.

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.

Comparative pulsation calculations with OP and OPAL opacities

NASA Technical Reports Server (NTRS)

Kanbur, Shashi M.; Simon, Norman R.

1994-01-01

Comparative linear nonadiabatic pulsation calculations are presented using the OPAL and Opacity Project opacities. The two sets of opacities include effects due to intermediate coupling and fine structure as well as new abundances. We used two mass luminosity (M-L) relations, one standard (BIT), and one employing substantial convective core overshoot (COV). The two sets of opacities cannot be differentiated on the basis of the stellar pulsation calculations presented here. The BIT relation can model the beat and bump Cepheids with masses between 4 and 7 solar mass, while if the overshoot relation is used, masses between 2 and 6 solar mass are required. In the RR Lyrae regime, we find the inferred masses of globular cluster RRd stars to be little influenced by the choice of OPAL or OP. Finally, the limited modeling we have done is not able to constrain the Cepheid M-L relation based upon period ratios observed in the beat and bump stars.

Angle-resolved PED and AED calculations for different structures of the diamond C(111) surface

NASA Astrophysics Data System (ADS)

Niebergall, L.; Rennert, P.; Chassé, A.; Kucherenko, Yu

1998-05-01

Angle-resolved (AR) photoelectron diffraction (PED) spectra for electrons excited from the C 1s core state and angle-resolved KVV Auger electron diffraction (AED) spectra are calculated for the Pandey and the Tsai stucture models of diamond C(111) which extend previous investigations of the ideal structure. It is shown how to decide on the structure model by comparing PE spectra for different directions and by comparing PED and AED spectra. Calculations have been performed by evaluating the scattering path operator for a finite cluster in a curved-wave approximation. The different matrix elements for the photoelectron excitation and for the Auger process, respectively, are included. It is shown that the PED intensities are very sensitive to the surface reconstruction for polar angles in the range of 80°. In the AED intensities, polar scans in the plane perpendicular to the chain direction can be considered.

Yield modeling of acoustic charge transport transversal filters

NASA Technical Reports Server (NTRS)

Kenney, J. S.; May, G. S.; Hunt, W. D.

1995-01-01

This paper presents a yield model for acoustic charge transport transversal filters. This model differs from previous IC yield models in that it does not assume that individual failures of the nondestructive sensing taps necessarily cause a device failure. A redundancy in the number of taps included in the design is explained. Poisson statistics are used to describe the tap failures, weighted over a uniform defect density distribution. A representative design example is presented. The minimum number of taps needed to realize the filter is calculated, and tap weights for various numbers of redundant taps are calculated. The critical area for device failure is calculated for each level of redundancy. Yield is predicted for a range of defect densities and redundancies. To verify the model, a Monte Carlo simulation is performed on an equivalent circuit model of the device. The results of the yield model are then compared to the Monte Carlo simulation. Better than 95% agreement was obtained for the Poisson model with redundant taps ranging from 30% to 150% over the minimum.

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

Validation Test Report For The CRWMS Analysis and Logistics Visually Interactive Model Calvin Version 3.0, 10074-Vtr-3.0-00

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

S. Gillespie

2000-07-27

This report describes the tests performed to validate the CRWMS ''Analysis and Logistics Visually Interactive'' Model (CALVIN) Version 3.0 (V3.0) computer code (STN: 10074-3.0-00). To validate the code, a series of test cases was developed in the CALVIN V3.0 Validation Test Plan (CRWMS M&O 1999a) that exercises the principal calculation models and options of CALVIN V3.0. Twenty-five test cases were developed: 18 logistics test cases and 7 cost test cases. These cases test the features of CALVIN in a sequential manner, so that the validation of each test case is used to demonstrate the accuracy of the input to subsequentmore » calculations. Where necessary, the test cases utilize reduced-size data tables to make the hand calculations used to verify the results more tractable, while still adequately testing the code's capabilities. Acceptance criteria, were established for the logistics and cost test cases in the Validation Test Plan (CRWMS M&O 1999a). The Logistics test cases were developed to test the following CALVIN calculation models: Spent nuclear fuel (SNF) and reactivity calculations; Options for altering reactor life; Adjustment of commercial SNF (CSNF) acceptance rates for fiscal year calculations and mid-year acceptance start; Fuel selection, transportation cask loading, and shipping to the Monitored Geologic Repository (MGR); Transportation cask shipping to and storage at an Interim Storage Facility (ISF); Reactor pool allocation options; and Disposal options at the MGR. Two types of cost test cases were developed: cases to validate the detailed transportation costs, and cases to validate the costs associated with the Civilian Radioactive Waste Management System (CRWMS) Management and Operating Contractor (M&O) and Regional Servicing Contractors (RSCs). For each test case, values calculated using Microsoft Excel 97 worksheets were compared to CALVIN V3.0 scenarios with the same input data and assumptions. All of the test case results compare with the CALVIN V3.0 results within the bounds of the acceptance criteria. Therefore, it is concluded that the CALVIN V3.0 calculation models and options tested in this report are validated.« less

Wang-Landau method for calculating Rényi entropies in finite-temperature quantum Monte Carlo simulations.

PubMed

Inglis, Stephen; Melko, Roger G

2013-01-01

We implement a Wang-Landau sampling technique in quantum Monte Carlo (QMC) simulations for the purpose of calculating the Rényi entanglement entropies and associated mutual information. The algorithm converges an estimate for an analog to the density of states for stochastic series expansion QMC, allowing a direct calculation of Rényi entropies without explicit thermodynamic integration. We benchmark results for the mutual information on two-dimensional (2D) isotropic and anisotropic Heisenberg models, a 2D transverse field Ising model, and a three-dimensional Heisenberg model, confirming a critical scaling of the mutual information in cases with a finite-temperature transition. We discuss the benefits and limitations of broad sampling techniques compared to standard importance sampling methods.

Improvement of CFD Methods for Modeling Full Scale Circulating Fluidized Bed Combustion Systems

NASA Astrophysics Data System (ADS)

Shah, Srujal; Klajny, Marcin; Myöhänen, Kari; Hyppänen, Timo

With the currently available methods of computational fluid dynamics (CFD), the task of simulating full scale circulating fluidized bed combustors is very challenging. In order to simulate the complex fluidization process, the size of calculation cells should be small and the calculation should be transient with small time step size. For full scale systems, these requirements lead to very large meshes and very long calculation times, so that the simulation in practice is difficult. This study investigates the requirements of cell size and the time step size for accurate simulations, and the filtering effects caused by coarser mesh and longer time step. A modeling study of a full scale CFB furnace is presented and the model results are compared with experimental data.

An experimental comparison of several current viscoplastic constitutive models at elevated temperature

NASA Technical Reports Server (NTRS)

James, G. H.; Imbrie, P. K.; Hill, P. S.; Allen, D. H.; Haisler, W. E.

1988-01-01

Four current viscoplastic models are compared experimentally for Inconel 718 at 593 C. This material system responds with apparent negative strain rate sensitivity, undergoes cyclic work softening, and is susceptible to low cycle fatigue. A series of tests were performed to create a data base from which to evaluate material constants. A method to evaluate the constants is developed which draws on common assumptions for this type of material, recent advances by other researchers, and iterative techniques. A complex history test, not used in calculating the constants, is then used to compare the predictive capabilities of the models. The combination of exponentially based inelastic strain rate equations and dynamic recovery is shown to model this material system with the greatest success. The method of constant calculation developed was successfully applied to the complex material response encountered. Backstress measuring tests were found to be invaluable and to warrant further development.

Modeling the Hydration Layer around Proteins: Applications to Small- and Wide-Angle X-Ray Scattering

PubMed Central

Virtanen, Jouko Juhani; Makowski, Lee; Sosnick, Tobin R.; Freed, Karl F.

2011-01-01

Small-/wide-angle x-ray scattering (SWAXS) experiments can aid in determining the structures of proteins and protein complexes, but success requires accurate computational treatment of solvation. We compare two methods by which to calculate SWAXS patterns. The first approach uses all-atom explicit-solvent molecular dynamics (MD) simulations. The second, far less computationally expensive method involves prediction of the hydration density around a protein using our new HyPred solvation model, which is applied without the need for additional MD simulations. The SWAXS patterns obtained from the HyPred model compare well to both experimental data and the patterns predicted by the MD simulations. Both approaches exhibit advantages over existing methods for analyzing SWAXS data. The close correspondence between calculated and observed SWAXS patterns provides strong experimental support for the description of hydration implicit in the HyPred model. PMID:22004761

Optical and biometric relationships of the isolated pig crystalline lens.

PubMed

Vilupuru, A S; Glasser, A

2001-07-01

To investigate the interrelationships between optical and biometric properties of the porcine crystalline lens, to compare these findings with similar relationships found for the human lens and to attempt to fit this data to a geometric model of the optical and biometric properties of the pig lens. Weight, focal length, spherical aberration, surface curvatures, thickness and diameters of 20 isolated pig lenses were measured and equivalent refractive index was calculated. These parameters were compared and used to geometrically model the pig lens. Linear relationships were identified between many of the lens biometric and optical properties. The existence of these relationships allowed a simple geometrical model of the pig lens to be calculated which offers predictions of the optical properties. The linear relationships found and the agreement observed between measured and modeled results suggest that the pig lens confirms to a predictable, preset developmental pattern and that the optical and biometric properties are predictably interrelated.

Verification of ARES transport code system with TAKEDA benchmarks

NASA Astrophysics Data System (ADS)

Zhang, Liang; Zhang, Bin; Zhang, Penghe; Chen, Mengteng; Zhao, Jingchang; Zhang, Shun; Chen, Yixue

2015-10-01

Neutron transport modeling and simulation are central to many areas of nuclear technology, including reactor core analysis, radiation shielding and radiation detection. In this paper the series of TAKEDA benchmarks are modeled to verify the critical calculation capability of ARES, a discrete ordinates neutral particle transport code system. SALOME platform is coupled with ARES to provide geometry modeling and mesh generation function. The Koch-Baker-Alcouffe parallel sweep algorithm is applied to accelerate the traditional transport calculation process. The results show that the eigenvalues calculated by ARES are in excellent agreement with the reference values presented in NEACRP-L-330, with a difference less than 30 pcm except for the first case of model 3. Additionally, ARES provides accurate fluxes distribution compared to reference values, with a deviation less than 2% for region-averaged fluxes in all cases. All of these confirms the feasibility of ARES-SALOME coupling and demonstrate that ARES has a good performance in critical calculation.

VALUING BENEFITS FROM WATER QUALITY IMPROVEMENTS USING KUHN TUCKER MODEL - A COMPARATIVE ANALYSIS ON UTILITY FUNCTIONAL FORMS-

NASA Astrophysics Data System (ADS)

Okuyama, Tadahiro

Kuhn-Tucker model, which has studied in recent years, is a benefit valuation technique using the revealed-preference data, and the feature is to treatvarious patterns of corner solutions flexibly. It is widely known for the benefit calculation using the revealed-preference data that a value of a benefit changes depending on a functional form. However, there are little studies which examine relationship between utility functions and values of benefits in Kuhn-Tucker model. The purpose of this study is to analysis an influence of the functional form to the value of a benefit. Six types of utility functions are employed for benefit calculations. The data of the recreational activity of 26 beaches of Miyagi Prefecture were employed. Calculation results indicated that Phaneuf and Siderelis (2003) and Whitehead et al.(2010)'s functional forms are useful for benefit calculations.

Americium-241 Decorporation Model

DTIC Science & Technology

2014-10-01

doses compared Radiation Dose Convert mass to activity if needed Calculate critical organ doses/ effective whole body dose (Christy and Eckerman...compartments over time with and without treatment, excretion rates, and radiation doses to critical organs. Calculations from the model may be used to...268 x E + 2 newton-meter (N/m) pound-force/foot2 4.788 026 x E – 2 kilo pascal (kPa) pound-force/inch2 (psi) 6.894 757 kilo pascal (kPa) pound- mass

Equilibrium Phase Behavior of the Square-Well Linear Microphase-Forming Model.

PubMed

Zhuang, Yuan; Charbonneau, Patrick

2016-07-07

We have recently developed a simulation approach to calculate the equilibrium phase diagram of particle-based microphase formers. Here, this approach is used to calculate the phase behavior of the square-well linear model for different strengths and ranges of the linear long-range repulsive component. The results are compared with various theoretical predictions for microphase formation. The analysis further allows us to better understand the mechanism for microphase formation in colloidal suspensions.

Optical model analyses of galactic cosmic ray fragmentation in hydrogen targets

NASA Technical Reports Server (NTRS)

Townsend, Lawrence W.

1993-01-01

Quantum-mechanical optical model methods for calculating cross sections for the fragmentation of galactic cosmic ray nuclei by hydrogen targets are presented. The fragmentation cross sections are calculated with an abrasion-ablation collision formalism. Elemental and isotopic cross sections are estimated and compared with measured values for neon, sulfur, and calcium ions at incident energies between 400A MeV and 910A MeV. Good agreement between theory and experiment is obtained.

Projected shell model description of N = 114 superdeformed isotone nuclei

NASA Astrophysics Data System (ADS)

Guo, R. S.; Chen, L. M.; Chou, C. H.

2006-03-01

A systematic description of the yrast superdeformed (SD) bands in N = 114, Z = 80-84 isotone nuclei using the projected shell model is presented. The calculated γ-ray energies, moment of inertia and M1 transitions are compared with the data for which spin is assigned. Excellent agreement with the available data for all isotones is obtained. The calculated electromagnetic properties provide a microscopic understanding of those measured nuclei. Some predictions in superdeformed nuclei are also discussed.

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.

Role of regression analysis and variation of rheological data in calculation of pressure drop for sludge pipelines.

PubMed

Farno, E; Coventry, K; Slatter, P; Eshtiaghi, N

2018-06-15

Sludge pumps in wastewater treatment plants are often oversized due to uncertainty in calculation of pressure drop. This issue costs millions of dollars for industry to purchase and operate the oversized pumps. Besides costs, higher electricity consumption is associated with extra CO 2 emission which creates huge environmental impacts. Calculation of pressure drop via current pipe flow theory requires model estimation of flow curve data which depends on regression analysis and also varies with natural variation of rheological data. This study investigates impact of variation of rheological data and regression analysis on variation of pressure drop calculated via current pipe flow theories. Results compare the variation of calculated pressure drop between different models and regression methods and suggest on the suitability of each method. Copyright © 2018 Elsevier Ltd. All rights reserved.

Modeling of the Temperature-dependent Spectral Response of In(1-x)Ga(x)Sb Infrared Photodetectors

NASA Technical Reports Server (NTRS)

Gonzalex-Cuevas, Juan A.; Refaat, Tamer F.; Abedin, M. Nurul; Elsayed-Ali, Hani E.

2006-01-01

A model of the spectral responsivity of In(1-x) Ga(x) Sb p-n junction infrared photodetectors has been developed. This model is based on calculations of the photogenerated and diffusion currents in the device. Expressions for the carrier mobilities, absorption coefficient and normal-incidence reflectivity as a function of temperature were derived from extensions made to Adachi and Caughey-Thomas models. Contributions from the Auger recombination mechanism, which increase with a rise in temperature, have also been considered. The responsivity was evaluated for different doping levels, diffusion depths, operating temperatures, and photon energies. Parameters calculated from the model were compared with available experimental data, and good agreement was obtained. These theoretical calculations help to better understand the electro-optical behavior of In(1-x) Ga(x) Sb photodetectors, and can be utilized for performance enhancement through optimization of the device structure.

Model for the Operation of a Monolayer MoS2 Thin-Film Transistor with Charges Trapped near the Channel Interface

NASA Astrophysics Data System (ADS)

Hur, Ji-Hyun; Park, Junghak; Kim, Deok-kee; Jeon, Sanghun

2017-04-01

We propose a model that describes the operation characteristics of a two-dimensional electron gas (2DEG) in a monolayer transition-metal dichalcogenide thin-film transistor (TFT) having trapped charges near the channel interface. We calculate the drift mobility of the carriers scattered by charged defects located in the channel or near the channel interfaces. The calculated drift mobility is a function of the 2DEG areal density of interface traps. Finally, we calculate the model transfer (ID-VG S ) and output (ID-VS D ) characteristics and verify them by comparing with the experimental results performed with monolayer MoS2 TFTs. We find the modeled results to be excellently consistent with the experiments. This proposed model can be utilized for measuring the interface-trapped charge and trap site densities from the measured transfer curves directly, avoiding more complicated and expensive measurement methods.

Fluidized bed combustor modeling

NASA Technical Reports Server (NTRS)

Horio, M.; Rengarajan, P.; Krishnan, R.; Wen, C. Y.

1977-01-01

A general mathematical model for the prediction of performance of a fluidized bed coal combustor (FBC) is developed. The basic elements of the model consist of: (1) hydrodynamics of gas and solids in the combustor; (2) description of gas and solids contacting pattern; (3) kinetics of combustion; and (4) absorption of SO2 by limestone in the bed. The model is capable of calculating the combustion efficiency, axial bed temperature profile, carbon hold-up in the bed, oxygen and SO2 concentrations in the bubble and emulsion phases, sulfur retention efficiency and particulate carry over by elutriation. The effects of bed geometry, excess air, location of heat transfer coils in the bed, calcium to sulfur ratio in the feeds, etc. are examined. The calculated results are compared with experimental data. Agreement between the calculated results and the observed data are satisfactory in most cases. Recommendations to enhance the accuracy of prediction of the model are suggested.

Calculation and analysis of cross-sections for p+184W reactions up to 200 MeV

NASA Astrophysics Data System (ADS)

Sun, Jian-Ping; Zhang, Zheng-Jun; Han, Yin-Lu

2015-08-01

A set of optimal proton optical potential parameters for p+ 184W reactions are obtained at incident proton energy up to 250 MeV. Based on these parameters, the reaction cross-sections, elastic scattering angular distributions, energy spectra and double differential cross sections of proton-induced reactions on 184W are calculated and analyzed by using theoretical models which integrate the optical model, distorted Born wave approximation theory, intra-nuclear cascade model, exciton model, Hauser-Feshbach theory and evaporation model. The calculated results are compared with existing experimental data and good agreement is achieved. Supported by National Basic Research Program of China, Technology Research of Accelerator Driven Sub-critical System for Nuclear Waste Transmutation (2007CB209903) and Strategic Priority Research Program of Chinese Academy of Sciences, Thorium Molten Salt Reactor Nuclear Energy System (XDA02010100)

Single-phase and two-phase flow properties of mesaverde tight sandstone formation; random-network modeling approach

NASA Astrophysics Data System (ADS)

Bashtani, Farzad; Maini, Brij; Kantzas, Apostolos

2016-08-01

3D random networks are constructed in order to represent the tight Mesaverde formation which is located in north Wyoming, USA. The porous-space is represented by pore bodies of different shapes and sizes which are connected to each other by pore throats of varying length and diameter. Pore bodies are randomly distributed in space and their connectivity varies based on the connectivity number distribution which is used in order to generate the network. Network representations are then validated using publicly available mercury porosimetry experiments. The network modeling software solves the fundamental equations of two-phase immiscible flow incorporating wettability and contact angle variability. Quasi-static displacement is assumed. Single phase macroscopic properties (porosity, permeability) are calculated and whenever possible are compared to experimental data. Using this information drainage and imbibition capillary pressure, and relative permeability curves are predicted and (whenever possible) compared to experimental data. The calculated information is grouped and compared to available literature information on typical behavior of tight formations. Capillary pressure curve for primary drainage process is predicted and compared to experimental mercury porosimetry in order to validate the virtual porous media by history matching. Relative permeability curves are also calculated and presented.

An organ-based approach to dose calculation in the assessment of dose-dependent biological effects of ionising radiation in Arabidopsis thaliana.

PubMed

Biermans, Geert; Horemans, Nele; Vanhoudt, Nathalie; Vandenhove, Hildegarde; Saenen, Eline; Van Hees, May; Wannijn, Jean; Vives i Batlle, Jordi; Cuypers, Ann

2014-07-01

There is a need for a better understanding of biological effects of radiation exposure in non-human biota. Correct description of these effects requires a more detailed model of dosimetry than that available in current risk assessment tools, particularly for plants. In this paper, we propose a simple model for dose calculations in roots and shoots of Arabidopsis thaliana seedlings exposed to radionuclides in a hydroponic exposure setup. This model is used to compare absorbed doses for three radionuclides, (241)Am (α-radiation), (90)Sr (β-radiation) and (133)Ba (γ radiation). Using established dosimetric calculation methods, dose conversion coefficient values were determined for each organ separately based on uptake data from the different plant organs. These calculations were then compared to the DCC values obtained with the ERICA tool under equivalent geometry assumptions. When comparing with our new method, the ERICA tool appears to overestimate internal doses and underestimate external doses in the roots for all three radionuclides, though each to a different extent. These observations might help to refine dose-response relationships. The DCC values for (90)Sr in roots are shown to deviate the most. A dose-effect curve for (90)Sr β-radiation has been established on biomass and photosynthesis endpoints, but no significant dose-dependent effects are observed. This indicates the need for use of endpoints at the molecular and physiological scale. Copyright © 2013 Elsevier Ltd. All rights reserved.

Radial diffusion comparing a THEMIS statistical model with geosynchronous measurements as the outer boundary

NASA Astrophysics Data System (ADS)

Li, Z.; Hudson, M. K.; Chen, Y.

2013-12-01

The outer boundary energetic electron flux is used as a driver in radial diffusion calculations, and its precise determination is critical to the solution. A new model was proposed recently based on THEMIS measurements to express the boundary flux as three fit functions of solar wind parameters in a response window, that depend on energy and which solar parameter is used: speed, density, or both (Shin and Lee, 2013). The Dartmouth radial diffusion model has been run using LANL geosynchronous satellite measurements as the outer boundary for a one-month interval in July to August 2004 and the calculated phase space density (PSD) is compared with GPS measurements at the GPS orbit (L=4.16), at magnetic equatorial plane crossings, as a test of the model. We also used the outer boundary generated from the Shin and Lee model and examined this boundary condition by computing the error relative to the simulation using a LANL geosynchronous spacecraft data-driven outer boundary. The calculation shows that there is overestimation and underestimation at different times, however the new boundary condition can be used to drive the radial diffusion model generally, producing the phase space density increase and dropout during a storm with a relatively small error. Having this new method based on a solar wind parametrized data set, we can run the radial diffusion model for storms when particle measurements are not available at the outer boundary. We chose the Whole Heliosphere Interval (WHI) as an example and compared the result with MHD/test-particle simulations (Hudson et al., 2012), obtaining much better agreement with PSD based on GPS measurements at L=4.16 using the diffusion model, which incorporates atmospheric losses.

An Improved Shock Model for Bare and Covered Explosives

NASA Astrophysics Data System (ADS)

Scholtes, Gert; Bouma, Richard

2017-06-01

TNO developed a toolbox to estimate the probability of a violent event on a ship or other platform, when the munition bunker is hit by e.g. a bullet or fragment from a missile attack. To obtain the proper statistical output, several millions of calculations are needed to obtain a reliable estimate. Because millions of different scenarios have to be calculated, hydrocode calculations cannot be used for this type of application, but a fast and good engineering solutions is needed. At this moment the Haskins and Cook-model is used for this purpose. To obtain a better estimate for covered explosives and munitions, TNO has developed a new model which is a combination of the shock wave model at high pressure, as described by Haskins and Cook, in combination with the expanding shock wave model of Green. This combined model gives a better fit with the experimental values for explosives response calculations, using the same critical energy fluence values for covered as well as for bare explosives. In this paper the theory is explained and results of the calculations for several bare and covered explosives will be presented. To show this, the results will be compared with the experimental values from literature for composition B, Composition B-3 and PBX-9404.

Comparison of Trajectory Models in Calculations of N2-broadened Half-widths and N2-induced Line Shifts for the Rotational Band of H2O-16 and Comparison with Measurements

NASA Technical Reports Server (NTRS)

Lamouroux, J.; Gamache, R. R.; Laraia, A. L.; Ma, Q.; Tipping, R. H.

2012-01-01

In this work, Complex Robert-Bonamy calculations of half-widths and line shifts were done for N2-broadening of water for 1639 transitions in the rotational band using two models for the trajectories. The first is a model correct to second order in time, the Robert-Bonamy parabolic approximation. The second is the solution of Hamilton's equations. Both models use the isotropic part of the atom-atom potential to determine the trajectories. The present calculations used an intermolecular potential expanded to 20th order to assure the convergence of the half-widths and line shifts. The aim of the study is to assess if the difference in the half-widths and line shifts determined from the two trajectory models is greater than the accuracy requirements of the spectroscopic and remote sensing communities. The results of the calculations are compared with measurements of the half-widths and line shifts. It is shown that the effects of the trajectory model greatly exceed the needs of current remote sensing measurements and that line shape parameters calculated using trajectories determined by solving Hamilton's equations agree better with measurement.

Relative effects on stratospheric ozone of halogenated methanes and ethanes of social and industrial interest

NASA Technical Reports Server (NTRS)

Fisher, Donald A.; Hales, Charles H.; Filkin, David L.; Ko, Malcolm K. W.; Sze, N. Dak; Connell, Peter S.; Wuebbles, Donald J.; Isaksen, Ivar S. A.; Stordal, Frode

1990-01-01

Four atmospheric modeling groups have calculated relative effects of several halocarbons (chlorofluorocarbons (CFC's)-11, 12, 113, 114, and 115; hydrochlorofluorocarbons (HCFC's) 22, 123, 124, 141b, and 142b; hydrofluorocarbons (HFC's) 125, 134a, 143a, and 152a, carbon tetrachloride; and methyl chloroform) on stratospheric ozone. Effects on stratospheric ozone were calculated for each compound and normalized relative to the effect of CFC-11. These models include the representations for homogeneous physical and chemical processes in the middle atmosphere but do no account for either heterogeneous chemistry or polar dynamics which are important in the spring time loss of ozone over Antarctica. Relative calculated effects using a range of models compare reasonably well. Within the limits of the uncertainties of these model results, compounds now under consideration as functional replacements for fully halogenated compounds have modeled stratospheric ozone reductions of 10 percent or less of that of CFC-11. Sensitivity analyses examined the sensitivity of relative calculated effects to levels of other trace gases, assumed transport in the models, and latitudinal and seasonal local dependencies. Relative effects on polar ozone are discussed in the context of evolving information on the special processes affecting ozone, especially during polar winter-springtime. Lastly, the time dependency of relative effects were calculated.

TORT/MCNP coupling method for the calculation of neutron flux around a core of BWR.

PubMed

Kurosawa, Masahiko

2005-01-01

For the analysis of BWR neutronics performance, accurate data are required for neutron flux distribution over the In-Reactor Pressure Vessel equipments taking into account the detailed geometrical arrangement. The TORT code can calculate neutron flux around a core of BWR in a three-dimensional geometry model, but has difficulties in fine geometrical modelling and lacks huge computer resource. On the other hand, the MCNP code enables the calculation of the neutron flux with a detailed geometry model, but requires very long sampling time to give enough number of particles. Therefore, a TORT/MCNP coupling method has been developed to eliminate the two problems mentioned above in each code. In this method, the TORT code calculates angular flux distribution on the core surface and the MCNP code calculates neutron spectrum at the points of interest using the flux distribution. The coupling method will be used as the DOT-DOMINO-MORSE code system. This TORT/MCNP coupling method was applied to calculate the neutron flux at points where induced radioactivity data were measured for 54Mn and 60Co and the radioactivity calculations based on the neutron flux obtained from the above method were compared with the measured data.

Differential Cross Sections for Proton-Proton Elastic Scattering

NASA Technical Reports Server (NTRS)

Norman, Ryan B.; Dick, Frank; Norbury, John W.; Blattnig, Steve R.

2009-01-01

Proton-proton elastic scattering is investigated within the framework of the one pion exchange model in an attempt to model nucleon-nucleon interactions spanning the large range of energies important to cosmic ray shielding. A quantum field theoretic calculation is used to compute both differential and total cross sections. A scalar theory is then presented and compared to the one pion exchange model. The theoretical cross sections are compared to proton-proton scattering data to determine the validity of the models.

Calculation of surface temperature and surface fluxes in the GLAS GOM

NASA Technical Reports Server (NTRS)

Sud, Y. C.; Abeles, J. A.

1981-01-01

Because the GLAS model's surface fluxes of sensible and latent heat exhibit strong 2 delta t oscillations at the individual grid points as well as in the zonal hemispheric averages and because a basic weakness of the GLAS model lower evaporation over oceans and higher evaporation over land in a typical monthly simulation, the GLAS model PBL parameterization was changed to calculate the mixed layer temperature gradient by solution of a quadratic equation for a stable PBL and by a curve fit relation for an unstable PBL. The new fluxes without any 2 delta t oscillation. Also, the geographical distributions of the surface fluxes are improved. The parameterization presented is incorporated into the new GLAS climate model. Some results which compare the evaporation over land and ocean between old and new calculations are appended.

Calculation of transient potential rise on the wind turbine struck by lightning.

PubMed

Xiaoqing, Zhang

2014-01-01

A circuit model is proposed in this paper for calculating the transient potential rise on the wind turbine struck by lightning. The model integrates the blade, sliding contact site, and tower and grounding system of the wind turbine into an equivalent circuit. The lightning current path from the attachment point to the ground can be fully described by the equivalent circuit. The transient potential responses are obtained in the different positions on the wind turbine by solving the circuit equations. In order to check the validity of the model, the laboratory measurement is made with a reduced-scale wind turbine. The measured potential waveform is compared with the calculated one and a better agreement is shown between them. The practical applicability of the model is also examined by a numerical example of a 2 MW Chinese-built wind turbine.

An Analytical Approach to Obtaining JWL Parameters from Cylinder Tests

NASA Astrophysics Data System (ADS)

Sutton, Ben; Ferguson, James

2015-06-01

An analytical method for determining parameters for the JWL equation of state (EoS) from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated parameters and pressure-volume (p-V) curves agree with those produced by hydro-code modelling. The calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-V curve. The calculated and model energies are 8.64 GPa and 8.76 GPa respectively.

Chemical kinetic modeling of propene oxidation at low and intermediate temperatures

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

Wilk, R.D.; Cernansky, N.P.; Pitz, W.J.

1986-01-13

A detailed chemical kinetic mechanism for propene oxidation is developed and used to model reactions in a static reactor at temperatures of 590 to 740/sup 0/K, equivalence ratios of 0.8 to 2.0, and a pressure of 600 torr. Modeling of hydrocarbon oxidation in this temperature range is important for the validation of detailed models to be used for performing calculations related to automotive engine knock. The model predicted induction periods and species concentrations for all the species measured experimentally in a static reactor by Wilk, Cernansky, and Cohen. The detailed model predicted a temperature region of approximately constant induction periodmore » which corresponded very closely to the region of negative temperature coefficient behavior found in the experiment. Overall, the calculated concentrations of acetaldehyde, ethene, and methane were somewhat low compared to the experimental measurements, and the calculated concentrations of formaldehyde and methanol were high. The characteristic s-shape of the fuel concentration history was well predicted. The importance of OH+C/sub 3/H/sub 6/ and related rections in determining product distributions and the importance of consumption reactions for allyl radicals was demonstrated by the modeling calculations. 18 refs., 4 figs., 1 tab.« less

An Axisymmetric Hydrodynamical Model for the Torus Wind in AGN. 2; X-ray Excited Funnel Flow

NASA Technical Reports Server (NTRS)

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

2008-01-01

We have calculated a series of models of outflows from the obscuring torus in active galactic nuclei (AGN). Our modeling assumes that the inner face of a rotationally supported torus is illuminated and heated by the intense X-rays from the inner accretion disk and black hole. As a result of such heating a strong biconical outflow is observed in our simulations. We calculate 3-dimensional hydrodynamical models, assuming axial symmetry, and including the effects of X-ray heating, ionization, and radiation pressure. We discuss the behavior of a large family of these models, their velocity fields, mass fluxes and temperature, as functions of the torus properties and X-ray flux. Synthetic warm absorber spectra are calculated, assuming pure absorption, for sample models at various inclination angles and observing times. We show that these models have mass fluxes and flow speeds which are comparable to those which have been inferred from observations of Seyfert 1 warm absorbers, and that they can produce rich absorption line spectra.

The accuracy of a 2D and 3D dendritic tip scaling parameter in predicting the columnar to equiaxed transition (CET)

NASA Astrophysics Data System (ADS)

Seredyński, M.; Rebow, M.; Banaszek, J.

2016-09-01

The dendrite tip kinetics model accuracy relies on the reliability of the stability constant used, which is usually experimentally determined for 3D situations and applied to 2D models. The paper reports authors' attempts to cure the situation by deriving 2D dendritic tip scaling parameter for aluminium-based alloy: Al-4wt%Cu. The obtained parameter is then incorporated into the KGT dendritic growth model in order to compare it with the original 3D KGT counterpart and to derive two-dimensional and three-dimensional versions of the modified Hunt's analytical model for the columnar-to-equiaxed transition (CET). The conclusions drawn from the above analysis are further confirmed through numerical calculations of the two cases of Al-4wt%Cu metallic alloy solidification using the front tracking technique. Results, including the porous zone-under-cooled liquid front position, the calculated solutal under-cooling and a new predictor of the relative tendency to form an equiaxed zone, are shown, compared and discussed two numerical cases. The necessity to calculate sufficiently precise values of the tip scaling parameter in 2D and 3D is stressed.

A Kirchhoff approach to seismic modeling and prestack depth migration

NASA Astrophysics Data System (ADS)

Liu, Zhen-Yue

1993-05-01

The Kirchhoff integral provides a robust method for implementing seismic modeling and prestack depth migration, which can handle lateral velocity variation and turning waves. With a little extra computation cost, the Kirchoff-type migration can obtain multiple outputs that have the same phase but different amplitudes, compared with that of other migration methods. The ratio of these amplitudes is helpful in computing some quantities such as reflection angle. I develop a seismic modeling and prestack depth migration method based on the Kirchhoff integral, that handles both laterally variant velocity and a dip beyond 90 degrees. The method uses a finite-difference algorithm to calculate travel times and WKBJ amplitudes for the Kirchhoff integral. Compared to ray-tracing algorithms, the finite-difference algorithm gives an efficient implementation and single-valued quantities (first arrivals) on output. In my finite difference algorithm, the upwind scheme is used to calculate travel times, and the Crank-Nicolson scheme is used to calculate amplitudes. Moreover, interpolation is applied to save computation cost. The modeling and migration algorithms require a smooth velocity function. I develop a velocity-smoothing technique based on damped least-squares to aid in obtaining a successful migration.

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.

Calculating the surface tension of binary solutions of simple fluids of comparable size

NASA Astrophysics Data System (ADS)

Zaitseva, E. S.; Tovbin, Yu. K.

2017-11-01

A molecular theory based on the lattice gas model (LGM) is used to calculate the surface tension of one- and two-component planar vapor-liquid interfaces of simple fluids. Interaction between nearest neighbors is considered in the calculations. LGM is applied as a tool of interpolation: the parameters of the model are corrected using experimental surface tension data. It is found that the average accuracy of describing the surface tension of pure substances (Ar, N2, O2, CH4) and their mixtures (Ar-O2, Ar-N2, Ar-CH4, N2-CH4) does not exceed 2%.

Techniques for plotting shadow patterns

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

Bainbridge, D.A.

1982-02-01

Basic approaches for plotting shadow patterns (summer or winter) are discussed, illustrated, and compared. The solar simulator technique uses floodlights or a moveable table to mimic the sun's path over a model of the building being studied. The drawback is that, for large developments, very small models would have to be built. Graphic solutions (2 types) are described in which: (1) sun angles are used to calculate shadow patterns using trigonometry and (2) drawings are made and shadows are calculated. Examples are given for a house on level ground and on sloping ground. Calculations of shade density are also illustrated.more » 8 references. (MJJ)« less

The Equivalence of Two Methods of Parameter Estimation for the Rasch Model.

ERIC Educational Resources Information Center

Blackwood, Larry G.; Bradley, Edwin L.

1989-01-01

Two methods of estimating parameters in the Rasch model are compared. The equivalence of likelihood estimations from the model of G. J. Mellenbergh and P. Vijn (1981) and from usual unconditional maximum likelihood (UML) estimation is demonstrated. Mellenbergh and Vijn's model is a convenient method of calculating UML estimates. (SLD)

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

Infrared signature modelling of a rocket jet plume - comparison with flight measurements

NASA Astrophysics Data System (ADS)

Rialland, V.; Guy, A.; Gueyffier, D.; Perez, P.; Roblin, A.; Smithson, T.

2016-01-01

The infrared signature modelling of rocket plumes is a challenging problem involving rocket geometry, propellant composition, combustion modelling, trajectory calculations, fluid mechanics, atmosphere modelling, calculation of gas and particles radiative properties and of radiative transfer through the atmosphere. This paper presents ONERA simulation tools chained together to achieve infrared signature prediction, and the comparison of the estimated and measured signatures of an in-flight rocket plume. We consider the case of a solid rocket motor with aluminized propellant, the Black Brant sounding rocket. The calculation case reproduces the conditions of an experimental rocket launch, performed at White Sands in 1997, for which we obtained high quality infrared signature data sets from DRDC Valcartier. The jet plume is calculated using an in-house CFD software called CEDRE. The plume infrared signature is then computed on the spectral interval 1900-5000 cm-1 with a step of 5 cm-1. The models and their hypotheses are presented and discussed. Then the resulting plume properties, radiance and spectra are detailed. Finally, the estimated infrared signature is compared with the spectral imaging measurements. The discrepancies are analyzed and discussed.

Free kick instead of cross-validation in maximum-likelihood refinement of macromolecular crystal structures

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

Pražnikar, Jure; University of Primorska,; Turk, Dušan, E-mail: dusan.turk@ijs.si

2014-12-01

The maximum-likelihood free-kick target, which calculates model error estimates from the work set and a randomly displaced model, proved superior in the accuracy and consistency of refinement of crystal structures compared with the maximum-likelihood cross-validation target, which calculates error estimates from the test set and the unperturbed model. The refinement of a molecular model is a computational procedure by which the atomic model is fitted to the diffraction data. The commonly used target in the refinement of macromolecular structures is the maximum-likelihood (ML) function, which relies on the assessment of model errors. The current ML functions rely on cross-validation. Theymore » utilize phase-error estimates that are calculated from a small fraction of diffraction data, called the test set, that are not used to fit the model. An approach has been developed that uses the work set to calculate the phase-error estimates in the ML refinement from simulating the model errors via the random displacement of atomic coordinates. It is called ML free-kick refinement as it uses the ML formulation of the target function and is based on the idea of freeing the model from the model bias imposed by the chemical energy restraints used in refinement. This approach for the calculation of error estimates is superior to the cross-validation approach: it reduces the phase error and increases the accuracy of molecular models, is more robust, provides clearer maps and may use a smaller portion of data for the test set for the calculation of R{sub free} or may leave it out completely.« less

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.

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.

Elaborate SMART MCNP Modelling Using ANSYS and Its Applications

NASA Astrophysics Data System (ADS)

Song, Jaehoon; Surh, Han-bum; Kim, Seung-jin; Koo, Bonsueng

2017-09-01

An MCNP 3-dimensional model can be widely used to evaluate various design parameters such as a core design or shielding design. Conventionally, a simplified 3-dimensional MCNP model is applied to calculate these parameters because of the cumbersomeness of modelling by hand. ANSYS has a function for converting the CAD `stp' format into an MCNP input in the geometry part. Using ANSYS and a 3- dimensional CAD file, a very detailed and sophisticated MCNP 3-dimensional model can be generated. The MCNP model is applied to evaluate the assembly weighting factor at the ex-core detector of SMART, and the result is compared with a simplified MCNP SMART model and assembly weighting factor calculated by DORT, which is a deterministic Sn code.

Minimization of material inter-diffusion for thermally stable quaternary-capped InAs quantum dot via strain modification

NASA Astrophysics Data System (ADS)

Ghadi, Hemant; Sehara, Navneet; Murkute, Punam; Chakrabarti, Subhananda

2017-05-01

In this study, a theoretical model is developed for investigating the effect of thermal annealing on a single-layer quaternary-capped (In0.21Al0.21Ga0.58As) InAs quantum dot heterostructure (sample A) and compared to a conventional GaAs-capped sample (sample B). Strain, an interfacial property, aids in dot formation; however, it hinders interdiffusion (up to 650 °C), rendering thermal stability to heterostructures. Three diffusing species In/Al/Ga intermix because of the concentration gradient and temperature variation, which is modeled by Fick's law of diffusion. Ground-state energy for both carriers (electron and holes) is calculated by the Schrodinger equation at different annealing temperatures, incorporating strain computed by the concentration-dependent model. Change in activation energy due to strain decreases particle movement, thereby resulting in thermally stable structures at low annealing temperatures. At low temperature, the conduction band near the dot edge slightly decreases, attributed to the comparatively high strain. Calculated results are consistent with the experimental blue-shift i.e. towards lower wavelength of photoluminescence peak on the same sample with increasing annealing temperatures. Cross-sectional transmission microscopy (TEM) images substantiate the existence of dot till 800 °C for sample (A). With increasing annealing temperature, interdiffusion and dot sublimation are observed in XTEM images of samples A and B. Strain calculated from high-resolution X-ray diffraction (HRXRD) peaks and its decline with increasing temperature are in agreement with that calculated by the model. For highlighting the benefits of quaternary capping, InAlGaAs capping is theoretically and experimentally compared to GaAs capping. Concentration-dependent strain energy is calculated at every point and is further used for computing material interdiffusion, band profiles, and photoluminescence peak wavelength, which can provide better insights into strain energy behavior with temperature and help in the better understanding of thermal annealing.

A satellite technique for quantitatively mapping rainfall rates over the oceans

NASA Technical Reports Server (NTRS)

Wilheit, T. T.; Roa, M. S. V.; Chang, T. C.; Rodgers, E. B.; Theon, J. S.

1975-01-01

A theoretical model for calculating microwave radiative transfer in raining atmospheres is developed. These calculations are compared with microwave brightness temperatures at a wavelength of 1.55 cm measured on the Nimbus-5 satellite and rain rates derived from WSR-57 meteorological radar measurements. A specially designed ground based verification experiment was also performed wherein upward viewing microwave brightness temperature measurements at wavelengths of 1.55 cm and 0.81 cm were compared with directly measured rain rates.

SU-E-T-385: 4D Radiobiology

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

Fourkal, E; Hossain, M; Veltchev, I

2014-06-01

Purpose: The linear-quadratic model is the most prevalent model for planning dose fractionation in radiation therapy in the low dose per fraction regimens. However for high-dose fractions, used in SRS/SBRT/HDR treatments the LQ model does not yield accurate predictions, due to neglecting the reduction in the number of sublethal lesions as a result of their conversion to lethal lesions with subsequent irradiation. Proper accounting for this reduction in the number of sublethally damaged lesions leads to the dependence of the survival fraction on the temporal structure of the dose. The main objective of this work is to show that themore » functional dependence of the dose rate on time in each voxel is an important additional factor that can significantly influence the TCP. Methods: Two SBRT lung plans have been used to calculate the TCPs for the same patient. One plan is a 3D conformal plan and the other is an IMRT plan. Both plans are normalized so that 99.5% of PTV volume receives the same prescription dose of 50 Gy in 5 fractions. The dose rate in each individual voxel is calculated as a function of treatment time and subsequently used in the calculation of TCP. Results: The calculated TCPs show that shorter delivery times lead to greater TCP, despite all delivery times being short compared to the repair half-time for sublethal lesions. Furthermore, calculated TCP(IMRT) =0.308 for the IMRT plan is smaller than TCP(3D) =0.425 for 3D conformal, even though it shows greater tumor hot spots and equal PTV coverage. The calculated TCPs are considerably lower compared to those based on the LQ model for which TCP=1 for both plans. Conclusion: The functional dependence of the voxel-by-voxel dose rate on time may be an important factor in predicting the treatment outcome and cannot be neglected in radiobiological modeling.« less

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.

New calculations of gross β-decay properties for astrophysical applications: Speeding-up the classical r process

NASA Astrophysics Data System (ADS)

Möller, Peter; Pfeiffer, Bernd; Kratz, Karl-Ludwig

2003-05-01

Recent compilations of experimental gross β-decay properties, i.e., half-lives (T1/2) and neutron-emission probabilities (Pn), are compared to improved global macroscopic-microscopic model predictions. The model combines calculations within the quasiparticle (QP) random-phase approximation for the Gamow-Teller (GT) part with an empirical spreading of the QP strength and the gross theory for the first-forbidden part of β- decay. Nuclear masses are either taken from the 1995 data compilation of Audi et al., when available, otherwise from the finite-range droplet model. Especially for spherical and neutron-(sub-)magic isotopes a considerable improvement compared to our earlier predictions for pure GT decay (ADNDT, 1997) is observed. T1/2 and Pn values up to the neutron drip line have been used in r-process calculations within the classical “waiting-point” approximation. With the new nuclear-physics input, a considerable speeding-up of the r-matter flow is observed, in particular at those r-abundance peaks which are related to magic neutron-shell closures.

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.

A coupling method for a cardiovascular simulation model which includes the Kalman filter.

PubMed

Hasegawa, Yuki; Shimayoshi, Takao; Amano, Akira; Matsuda, Tetsuya

2012-01-01

Multi-scale models of the cardiovascular system provide new insight that was unavailable with in vivo and in vitro experiments. For the cardiovascular system, multi-scale simulations provide a valuable perspective in analyzing the interaction of three phenomenons occurring at different spatial scales: circulatory hemodynamics, ventricular structural dynamics, and myocardial excitation-contraction. In order to simulate these interactions, multiscale cardiovascular simulation systems couple models that simulate different phenomena. However, coupling methods require a significant amount of calculation, since a system of non-linear equations must be solved for each timestep. Therefore, we proposed a coupling method which decreases the amount of calculation by using the Kalman filter. In our method, the Kalman filter calculates approximations for the solution to the system of non-linear equations at each timestep. The approximations are then used as initial values for solving the system of non-linear equations. The proposed method decreases the number of iterations required by 94.0% compared to the conventional strong coupling method. When compared with a smoothing spline predictor, the proposed method required 49.4% fewer iterations.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

The role of the dendritic growth model dimensionality in predicting the Columnar to Equiaxed Transition (CET)

NASA Astrophysics Data System (ADS)

Seredyński, M.; Rebow, M.; Banaszek, J.

2017-06-01

The dendrite tip kinetics model accuracy relies on the reliability of the stability constant used, which is usually experimentally determined for 3D situations and applied to 2D models. The paper reports authors` attempts to cure the situation by deriving 2D dendritic tip scaling parameter for aluminium-based alloy: Al-4wt%Cu. The obtained parameter is then incorporated into the KGT dendritic growth model in order to compare it with the original 3D KGT counterpart and to derive two-dimensional and three-dimensional versions of the modified Hunt's analytical model for the columnar-to-equiaxed transition (CET). The conclusions drawn from the above analysis are further confirmed through numerical calculations of the two cases of Al-4wt%Cu metallic alloy solidification using the front tracking technique. Results, including the porous zone-under-cooled liquid front position, the calculated solutal under-cooling, the average temperature gradient at a front of the dendrite tip envelope and a new predictor of the relative tendency to form an equiaxed zone, are shown, compared and discussed for two numerical cases. The necessity to calculate sufficiently precise values of the tip scaling parameter in 2D and 3D is stressed.

Implementation of a channelized Hotelling observer model to assess image quality of x-ray angiography systems.

PubMed

Favazza, Christopher P; Fetterly, Kenneth A; Hangiandreou, Nicholas J; Leng, Shuai; Schueler, Beth A

2015-01-01

Evaluation of flat-panel angiography equipment through conventional image quality metrics is limited by the scope of standard spatial-domain image quality metric(s), such as contrast-to-noise ratio and spatial resolution, or by restricted access to appropriate data to calculate Fourier domain measurements, such as modulation transfer function, noise power spectrum, and detective quantum efficiency. Observer models have been shown capable of overcoming these limitations and are able to comprehensively evaluate medical-imaging systems. We present a spatial domain-based channelized Hotelling observer model to calculate the detectability index (DI) of our different sized disks and compare the performance of different imaging conditions and angiography systems. When appropriate, changes in DIs were compared to expectations based on the classical Rose model of signal detection to assess linearity of the model with quantum signal-to-noise ratio (SNR) theory. For these experiments, the estimated uncertainty of the DIs was less than 3%, allowing for precise comparison of imaging systems or conditions. For most experimental variables, DI changes were linear with expectations based on quantum SNR theory. DIs calculated for the smallest objects demonstrated nonlinearity with quantum SNR theory due to system blur. Two angiography systems with different detector element sizes were shown to perform similarly across the majority of the detection tasks.

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.

Application of a single-fluid model for the steam condensing flow prediction

NASA Astrophysics Data System (ADS)

Smołka, K.; Dykas, S.; Majkut, M.; Strozik, M.

2016-10-01

One of the results of many years of research conducted in the Institute of Power Engineering and Turbomachinery of the Silesian University of Technology are computational algorithms for modelling steam flows with a non-equilibrium condensation process. In parallel with theoretical and numerical research, works were also started on experimental testing of the steam condensing flow. This paper presents a comparison of calculations of a flow field modelled by means of a single-fluid model using both an in-house CFD code and the commercial Ansys CFX v16.2 software package. The calculation results are compared to inhouse experimental testing.

Particle orbits in two-dimensional equilibrium models for the magnetotail

NASA Technical Reports Server (NTRS)

Karimabadi, H.; Pritchett, P. L.; Coroniti, F. V.

1990-01-01

Assuming that there exist an equilibrium state for the magnetotail, particle orbits are investigated in two-dimensional kinetic equilibrium models for the magnetotail. Particle orbits in the equilibrium field are compared with those calculated earlier with one-dimensional models, where the main component of the magnetic field (Bx) was approximated as either a hyperbolic tangent or a linear function of z with the normal field (Bz) assumed to be a constant. It was found that the particle orbits calculated with the two types of models are significantly different, mainly due to the neglect of the variation of Bx with x in the one-dimensional fields.

Anisn-Dort Neutron-Gamma Flux Intercomparison Exercise for a Simple Testing Model

NASA Astrophysics Data System (ADS)

Boehmer, B.; Konheiser, J.; Borodkin, G.; Brodkin, E.; Egorov, A.; Kozhevnikov, A.; Zaritsky, S.; Manturov, G.; Voloschenko, A.

2003-06-01

The ability of transport codes ANISN, DORT, ROZ-6, MCNP and TRAMO, as well as nuclear data libraries BUGLE-96, ABBN-93, VITAMIN-B6 and ENDF/B-6 to deliver consistent gamma and neutron flux results was tested in the calculation of a one-dimensional cylindrical model consisting of a homogeneous core and an outer zone with a single material. Model variants with H2O, Fe, Cr and Ni in the outer zones were investigated. The results are compared with MCNP-ENDF/B-6 results. Discrepancies are discussed. The specified test model is proposed as a computational benchmark for testing calculation codes and data libraries.

The 6300 A O/1-D/ airglow and dissociative recombination

NASA Technical Reports Server (NTRS)

Wickwar, V. B.; Cogger, L. L.; Carlson, H. C.

1974-01-01

Measurements of night-time 6300 A airglow intensities at the Arecibo Observatory have been compared with dissociative recombination calculations based on electron densities derived from simultaneous incoherent backscatter measurements. The agreement indicates that the nightglow can be fully accounted for by dissociative recombination. The comparisons are examined to determine the importance of quenching, heavy ions, ionization above the F-layer peak, and the temperature parameter of the model atmosphere. Comparable fits between the observed and calculated intensities are found for several available model atmospheres. The least-squares fitting process, used to make the comparisons, produces comparable fits over a wide range of combinations of neutral densities and of reaction constants. Yet, the fitting places constraints upon the possible combinations; these constraints indicate that the latest laboratory chemical constants and densities extrapolated to a base altitude are mutually consistent.

Comment on 'Parametrization of Stillinger-Weber potential based on a valence force field model: application to single-layer MoS2 and black phosphorus'.

PubMed

Midtvedt, Daniel; Croy, Alexander

2016-06-10

We compare the simplified valence-force model for single-layer black phosphorus with the original model and recent ab initio results. Using an analytic approach and numerical calculations we find that the simplified model yields Young's moduli that are smaller compared to the original model and are almost a factor of two smaller than ab initio results. Moreover, the Poisson ratios are an order of magnitude smaller than values found in the literature.

Comparison of Numerical Analyses with a Static Load Test of a Continuous Flight Auger Pile

NASA Astrophysics Data System (ADS)

Hoľko, Michal; Stacho, Jakub

2014-12-01

The article deals with numerical analyses of a Continuous Flight Auger (CFA) pile. The analyses include a comparison of calculated and measured load-settlement curves as well as a comparison of the load distribution over a pile's length. The numerical analyses were executed using two types of software, i.e., Ansys and Plaxis, which are based on FEM calculations. Both types of software are different from each other in the way they create numerical models, model the interface between the pile and soil, and use constitutive material models. The analyses have been prepared in the form of a parametric study, where the method of modelling the interface and the material models of the soil are compared and analysed. Our analyses show that both types of software permit the modelling of pile foundations. The Plaxis software uses advanced material models as well as the modelling of the impact of groundwater or overconsolidation. The load-settlement curve calculated using Plaxis is equal to the results of a static load test with a more than 95 % degree of accuracy. In comparison, the load-settlement curve calculated using Ansys allows for the obtaining of only an approximate estimate, but the software allows for the common modelling of large structure systems together with a foundation system.

[Case study on health risk assessment based on site-specific conceptual model].

PubMed

Zhong, Mao-Sheng; Jiang, Lin; Yao, Jue-Jun; Xia, Tian-Xiang; Zhu, Xiao-Ying; Han, Dan; Zhang, Li-Na

2013-02-01

Site investigation was carried out on an area to be redeveloped as a subway station, which is right downstream of the groundwater of a former chemical plant. The results indicate the subsurface soil and groundwater in the area are both polluted heavily by 1,2-dichloroethane, which was caused by the chemical plant upstream with the highest concentration was 104.08 mg.kg-1 for soil sample at 8.6 m below ground and the highest concentration was 18500 microg.L-1 for groundwater. Further, a site-specific contamination conceptual model, giving consideration to the specific structure configuration of the station, was developed, and the corresponding risk calculation equation was derived. The carcinogenic risks calculated with models developed on the generic site conceptual model and derived herein on the site-specific conceptual model were compared. Both models indicate that the carcinogenic risk is significantly higher than the acceptable level which is 1 x 10(-6). The comparison result reveals that the risk calculated with the former models for soil and groundwater are higher than the one calculated with the latter models by 2 times and 1.5 times, respectively. The finding in this paper indicates that the generic risk assessment model may underestimate the risk if specific site conditions and structure configuration are not considered.

Spatial variability of intake fractions for Canadian emission scenarios: a comparison between three resolution scales.

PubMed

Manneh, Rima; Margni, Manuele; Deschênes, Louise

2010-06-01

Spatially differentiated intake fractions (iFs) linked to Canadian emissions of toxic organic chemicals were developed using the multimedia and multipathways fate and exposure model IMPACT 2002. The fate and exposure of chemicals released to the Canadian environment were modeled with a single regional mass-balance model and three models that provided multiple mass-balance regions within Canada. These three models were based on the Canadian subwatersheds (172 zones), ecozones (15 zones), and provinces (13 zones). Releases of 32 organic chemicals into water and air were considered. This was done in order to (i) assess and compare the spatial variability of iFs within and across the three levels of regionalization and (ii) compare the spatial iFs to nonspatial ones. Results showed that iFs calculated using the subwatershed resolution presented a higher spatial variability (up to 10 orders of magnitude for emissions into water) than the ones based on the ecozones and provinces, implying that higher spatial resolution could potentially reduce uncertainty in iFs and, therefore, increase the discriminating power when assessing and comparing toxic releases for known emission locations. Results also indicated that, for an unknown emission location, a model with high spatial resolution such as the subwatershed model could significantly improve the accuracy of a generic iF. Population weighted iFs span up to 3 orders of magnitude compared to nonspatial iFs calculated by the one-box model. Less significant differences were observed when comparing spatial versus nonspatial iFs from the ecozones and provinces, respectively.

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.

Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

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.

The effect of model fidelity on prediction of char burnout for single-particle coal combustion

DOE PAGES

McConnell, Josh; Sutherland, James C.

2016-07-09

In this study, practical simulation of industrial-scale coal combustion relies on the ability to accurately capture the dynamics of coal subprocesses while also ensuring the computational cost remains reasonable. The majority of the residence time occurs post-devolatilization, so it is of great importance that a balance between the computational efficiency and accuracy of char combustion models is carefully considered. In this work, we consider the importance of model fidelity during char combustion by comparing combinations of simple and complex gas and particle-phase chemistry models. Detailed kinetics based on the GRI 3.0 mechanism and infinitely-fast chemistry are considered in the gas-phase.more » The Char Conversion Kinetics model and nth-Order Langmuir–Hinshelwood model are considered for char consumption. For devolatilization, the Chemical Percolation and Devolatilization and Kobayashi-Sarofim models are employed. The relative importance of gasification versus oxidation reactions in air and oxyfuel environments is also examined for various coal types. Results are compared to previously published experimental data collected under laminar, single-particle conditions. Calculated particle temperature histories are strongly dependent on the choice of gas phase and char chemistry models, but only weakly dependent on the chosen devolatilization model. Particle mass calculations were found to be very sensitive to the choice of devolatilization model, but only somewhat sensitive to the choice of gas chemistry and char chemistry models. High-fidelity models for devolatilization generally resulted in particle temperature and mass calculations that were closer to experimentally observed values.« less

The effect of model fidelity on prediction of char burnout for single-particle coal combustion

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

McConnell, Josh; Sutherland, James C.

In this study, practical simulation of industrial-scale coal combustion relies on the ability to accurately capture the dynamics of coal subprocesses while also ensuring the computational cost remains reasonable. The majority of the residence time occurs post-devolatilization, so it is of great importance that a balance between the computational efficiency and accuracy of char combustion models is carefully considered. In this work, we consider the importance of model fidelity during char combustion by comparing combinations of simple and complex gas and particle-phase chemistry models. Detailed kinetics based on the GRI 3.0 mechanism and infinitely-fast chemistry are considered in the gas-phase.more » The Char Conversion Kinetics model and nth-Order Langmuir–Hinshelwood model are considered for char consumption. For devolatilization, the Chemical Percolation and Devolatilization and Kobayashi-Sarofim models are employed. The relative importance of gasification versus oxidation reactions in air and oxyfuel environments is also examined for various coal types. Results are compared to previously published experimental data collected under laminar, single-particle conditions. Calculated particle temperature histories are strongly dependent on the choice of gas phase and char chemistry models, but only weakly dependent on the chosen devolatilization model. Particle mass calculations were found to be very sensitive to the choice of devolatilization model, but only somewhat sensitive to the choice of gas chemistry and char chemistry models. High-fidelity models for devolatilization generally resulted in particle temperature and mass calculations that were closer to experimentally observed values.« less

Gas-dynamic model and experimental study of the plasma properties in the Earth's magnetosheath

NASA Astrophysics Data System (ADS)

Dobreva, Polya; Zastenker, Georgy; Kartalev, Monio; Borodkova, Natalia

2016-07-01

This paper uses numerical self-consistent model to investigate the boundaries and structures in the Earth's magnetosheath. The model is developed to represent the interaction between the regions of the magnetosheath and magnetosphere. In the magnetosheath, the gas-dynamic approach is used for the description of the solar wind flow. The magnetosphere module is based on the modified Tsyganenko magnetic field model, where the magnetopause currents are calculated self-consistently. The magnetosheath boundaries are determined from the boundary conditions. WIND and ACE data are used as a solar wind monitor. The model calculations are compared with real satellite measurements of the boundary positions. The plasma parameters behavior in the magnetosheath is also discussed.

Probability of identity by descent in metapopulations.

PubMed Central

Kaj, I; Lascoux, M

1999-01-01

Equilibrium probabilities of identity by descent (IBD), for pairs of genes within individuals, for genes between individuals within subpopulations, and for genes between subpopulations are calculated in metapopulation models with fixed or varying colony sizes. A continuous-time analog to the Moran model was used in either case. For fixed-colony size both propagule and migrant pool models were considered. The varying population size model is based on a birth-death-immigration (BDI) process, to which migration between colonies is added. Wright's F statistics are calculated and compared to previous results. Adding between-island migration to the BDI model can have an important effect on the equilibrium probabilities of IBD and on Wright's index. PMID:10388835

The CPA Equation of State and an Activity Coefficient Model for Accurate Molar Enthalpy Calculations of Mixtures with Carbon Dioxide and Water/Brine

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

Myint, P. C.; Hao, Y.; Firoozabadi, A.

2015-03-27

Thermodynamic property calculations of mixtures containing carbon dioxide (CO 2) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO 2 activity coefficient model by Duanmore » and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO 2, pure water, and both CO 2-rich and aqueous (H 2O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO 2. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H 2O-CO 2-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.« less

Solar g-modes? Comparison of detected asymptotic g-mode frequencies with solar model predictions

NASA Astrophysics Data System (ADS)

Wood, Suzannah Rebecca; Guzik, Joyce Ann; Mussack, Katie; Bradley, Paul A.

2018-06-01

After many years of searching for solar gravity modes, Fossat et al. (2017) reported detection of the nearly equally spaced high-order g-modes periods using a 15-year time series of GOLF data from the SOHO spacecraft. Here we report progress towards and challenges associated with calculating and comparing g-mode period predictions for several previously published standard solar models using various abundance mixtures and opacities, as well as the predictions for some non-standard models incorporating early mass loss, and compare with the periods reported by Fossat et al (2017). Additionally, we have a side-by-side comparison of results of different stellar pulsation codes for calculating g-mode predictions. These comparisons will allow for testing of nonstandard physics input that affect the core, including an early more massive Sun and dynamic electron screening.

IPR 1.0: an efficient method for calculating solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities

NASA Astrophysics Data System (ADS)

Zhang, Y.; Chen, W.; Li, J.

2013-12-01

Climate change may alter the spatial distribution, composition, structure, and functions of plant communities. Transitional zones between biomes, or ecotones, are particularly sensitive to climate change. Ecotones are usually heterogeneous with sparse trees. The dynamics of ecotones are mainly determined by the growth and competition of individual plants in the communities. Therefore it is necessary to calculate solar radiation absorbed by individual plants for understanding and predicting their responses to climate change. In this study, we developed an individual plant radiation model, IPR (version 1.0), to calculate solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities. The model is developed based on geometrical optical relationships assuming crowns of woody plants are rectangular boxes with uniform leaf area density. The model calculates the fractions of sunlit and shaded leaf classes and the solar radiation absorbed by each class, including direct radiation from the sun, diffuse radiation from the sky, and scattered radiation from the plant community. The solar radiation received on the ground is also calculated. We tested the model by comparing with the analytical solutions of random distributions of plants. The tests show that the model results are very close to the averages of the random distributions. This model is efficient in computation, and is suitable for ecological models to simulate long-term transient responses of plant communities to climate change.

Modelling of phase transformations occurring in low activation martensitic steels

NASA Astrophysics Data System (ADS)

Brachet, J.-C.; Gavard, L.; Boussidan, C.; Lepoittevin, C.; Denis, S.; Servant, C.

1998-10-01

The main objective of this paper is to summarize modelling of on-heating and on-cooling phase transformations occurring in Low Activation Martensitic (LAM) steels. Calculations of thermodynamic equilibrium phase fractions and kinetic aspects of phase transformations have been performed by using different approaches from experimental data (CCT and TTT diagrams obtained by dilatometry). All the calculated data have been compared to an important and systematic set of experimental data obtained on different LAM steels of the 7.5-11% CrWVT a type.

Long-Term Survival Prediction for Coronary Artery Bypass Grafting: Validation of the ASCERT Model Compared With The Society of Thoracic Surgeons Predicted Risk of Mortality.

PubMed

Lancaster, Timothy S; Schill, Matthew R; Greenberg, Jason W; Ruaengsri, Chawannuch; Schuessler, Richard B; Lawton, Jennifer S; Maniar, Hersh S; Pasque, Michael K; Moon, Marc R; Damiano, Ralph J; Melby, Spencer J

2018-05-01

The recently developed American College of Cardiology Foundation-Society of Thoracic Surgeons (STS) Collaboration on the Comparative Effectiveness of Revascularization Strategy (ASCERT) Long-Term Survival Probability Calculator is a valuable addition to existing short-term risk-prediction tools for cardiac surgical procedures but has yet to be externally validated. Institutional data of 654 patients aged 65 years or older undergoing isolated coronary artery bypass grafting between 2005 and 2010 were reviewed. Predicted survival probabilities were calculated using the ASCERT model. Survival data were collected using the Social Security Death Index and institutional medical records. Model calibration and discrimination were assessed for the overall sample and for risk-stratified subgroups based on (1) ASCERT 7-year survival probability and (2) the predicted risk of mortality (PROM) from the STS Short-Term Risk Calculator. Logistic regression analysis was performed to evaluate additional perioperative variables contributing to death. Overall survival was 92.1% (569 of 597) at 1 year and 50.5% (164 of 325) at 7 years. Calibration assessment found no significant differences between predicted and actual survival curves for the overall sample or for the risk-stratified subgroups, whether stratified by predicted 7-year survival or by PROM. Discriminative performance was comparable between the ASCERT and PROM models for 7-year survival prediction (p < 0.001 for both; C-statistic = 0.815 for ASCERT and 0.781 for PROM). Prolonged ventilation, stroke, and hospital length of stay were also predictive of long-term death. The ASCERT survival probability calculator was externally validated for prediction of long-term survival after coronary artery bypass grafting in all risk groups. The widely used STS PROM performed comparably as a predictor of long-term survival. Both tools provide important information for preoperative decision making and patient counseling about potential outcomes after coronary artery bypass grafting. Copyright © 2018 The Society of Thoracic Surgeons. Published by Elsevier Inc. All rights reserved.

Influence of yield surface curvature on the macroscopic yielding and ductile failure of isotropic porous plastic materials

NASA Astrophysics Data System (ADS)

Dæhli, Lars Edvard Bryhni; Morin, David; Børvik, Tore; Hopperstad, Odd Sture

2017-10-01

Numerical unit cell models of an approximative representative volume element for a porous ductile solid are utilized to investigate differences in the mechanical response between a quadratic and a non-quadratic matrix yield surface. A Hershey equivalent stress measure with two distinct values of the yield surface exponent is employed as the matrix description. Results from the unit cell calculations are further used to calibrate a heuristic extension of the Gurson model which incorporates effects of the third deviatoric stress invariant. An assessment of the porous plasticity model reveals its ability to describe the unit cell response to some extent, however underestimating the effect of the Lode parameter for the lower triaxiality ratios imposed in this study when compared to unit cell simulations. Ductile failure predictions by means of finite element simulations using a unit cell model that resembles an imperfection band are then conducted to examine how the non-quadratic matrix yield surface influences the failure strain as compared to the quadratic matrix yield surface. Further, strain localization predictions based on bifurcation analyses and imperfection band analyses are undertaken using the calibrated porous plasticity model. These simulations are then compared to the unit cell calculations in order to elucidate the differences between the various modelling strategies. The current study reveals that strain localization analyses using an imperfection band model and a spatially discretized unit cell are in reasonable agreement, while the bifurcation analyses predict higher strain levels at localization. Imperfection band analyses are finally used to calculate failure loci for the quadratic and the non-quadratic matrix yield surface under a wide range of loading conditions. The underlying matrix yield surface is demonstrated to have a pronounced influence on the onset of strain localization.

Dispersion Modeling Using Ensemble Forecasts Compared to ETEX Measurements.

NASA Astrophysics Data System (ADS)

Straume, Anne Grete; N'dri Koffi, Ernest; Nodop, Katrin

1998-11-01

Numerous numerical models are developed to predict long-range transport of hazardous air pollution in connection with accidental releases. When evaluating and improving such a model, it is important to detect uncertainties connected to the meteorological input data. A Lagrangian dispersion model, the Severe Nuclear Accident Program, is used here to investigate the effect of errors in the meteorological input data due to analysis error. An ensemble forecast, produced at the European Centre for Medium-Range Weather Forecasts, is then used as model input. The ensemble forecast members are generated by perturbing the initial meteorological fields of the weather forecast. The perturbations are calculated from singular vectors meant to represent possible forecast developments generated by instabilities in the atmospheric flow during the early part of the forecast. The instabilities are generated by errors in the analyzed fields. Puff predictions from the dispersion model, using ensemble forecast input, are compared, and a large spread in the predicted puff evolutions is found. This shows that the quality of the meteorological input data is important for the success of the dispersion model. In order to evaluate the dispersion model, the calculations are compared with measurements from the European Tracer Experiment. The model manages to predict the measured puff evolution concerning shape and time of arrival to a fairly high extent, up to 60 h after the start of the release. The modeled puff is still too narrow in the advection direction.

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.

Virial Coefficients for the Liquid Argon

NASA Astrophysics Data System (ADS)

Korth, Micheal; Kim, Saesun

2014-03-01

We begin with a geometric model of hard colliding spheres and calculate probability densities in an iterative sequence of calculations that lead to the pair correlation function. The model is based on a kinetic theory approach developed by Shinomoto, to which we added an interatomic potential for argon based on the model from Aziz. From values of the pair correlation function at various values of density, we were able to find viral coefficients of liquid argon. The low order coefficients are in good agreement with theoretical hard sphere coefficients, but appropriate data for argon to which these results might be compared is difficult to find.

Mathematical modeling of high and low temperature heat pipes

NASA Technical Reports Server (NTRS)

Chi, S. W.

1971-01-01

Following a review of heat and mass transfer theory relevant to heat pipe performance, math models are developed for calculating heat-transfer limitations of high-temperature heat pipes and heat-transfer limitations and temperature gradient of low temperature heat pipes. Calculated results are compared with the available experimental data from various sources to increase confidence in the present math models. Complete listings of two computer programs for high- and low-temperature heat pipes respectively are included. These programs enable the performance to be predicted of heat pipes with wrapped-screen, rectangular-groove, or screen-covered rectangular-groove wick.

WE-AB-207B-06: Dose and Biological Uncertainties in Sarcoma

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

Marteinsdottir, M; University of Iceland, Reykjavik; Schuemann, J

2016-06-15

Purpose: To understand the clinical impact of key uncertainties in proton therapy potentially affecting the analysis of clinical trials, namely the assumption of using a constant relative biological effectiveness (RBE) of 1.1 compared to variable RBE for proton therapy and the use of analytical dose calculation (ADC) methods. Methods: Proton dose distributions were compared for analytical and Monte Carlo (TOPAS) dose calculations. In addition, differences between using a constant RBE of 1.1 (RBE-constant) were compared with four different RBE models (to assess model variations). 10 patients were selected from an ongoing clinical trial on IMRT versus scanned protons for sarcoma.more » Comparisons were performed using dosimetric indices based on dose-volume histogram analyses and γ-index analyses. Results: For three of the RBE-models the mean dose, D95, D50 and D02 (dose values covering 95%, 50% and 2% of the target volume, respectively) were up to 5% lower than for RBE-constant. The dosimetric indices for one of the RBE-models were around 9% lower than for the RBE-constant model. The differences for V90 (the percentage of the target volume covered by 90% of the prescription dose) were up to 40% for three RBE-models, whereas for one the difference was around 95%. All ADC dosimetric indices were up to 5% larger than for RBE-constant. The γ-index passing rate for the target volume with a 3%/3mm criterion was above 97% for all models except for one, which was below 24%. Conclusion: Interpretation of clinical trials on sarcoma may depend on dose calculation uncertainties (as assessed by Monte Carlo). In addition, the biological dose distribution depends notably on which RBE model is utilized. The current practice of using a constant RBE of 1.1 may overestimate the target dose by as much as 5% for biological dose calculations. Performing an RBE uncertainty analysis is recommended for trial analysis. U19 projects - U19 CA 021239. PI: Delaney.« less

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

Thomas, D; O’Connell, D; Lamb, J

Purpose: To demonstrate real-time dose calculation of free-breathing MRI guided Co−60 treatments, using a motion model and Monte-Carlo dose calculation to accurately account for the interplay between irregular breathing motion and an IMRT delivery. Methods: ViewRay Co-60 dose distributions were optimized on ITVs contoured from free-breathing CT images of lung cancer patients. Each treatment plan was separated into 0.25s segments, accounting for the MLC positions and beam angles at each time point. A voxel-specific motion model derived from multiple fast-helical free-breathing CTs and deformable registration was calculated for each patient. 3D images for every 0.25s of a simulated treatment weremore » generated in real time, here using a bellows signal as a surrogate to accurately account for breathing irregularities. Monte-Carlo dose calculation was performed every 0.25s of the treatment, with the number of histories in each calculation scaled to give an overall 1% statistical uncertainty. Each dose calculation was deformed back to the reference image using the motion model and accumulated. The static and real-time dose calculations were compared. Results: Image generation was performed in real time at 4 frames per second (GPU). Monte-Carlo dose calculation was performed at approximately 1frame per second (CPU), giving a total calculation time of approximately 30 minutes per treatment. Results show both cold- and hot-spots in and around the ITV, and increased dose to contralateral lung as the tumor moves in and out of the beam during treatment. Conclusion: An accurate motion model combined with a fast Monte-Carlo dose calculation allows almost real-time dose calculation of a free-breathing treatment. When combined with sagittal 2D-cine-mode MRI during treatment to update the motion model in real time, this will allow the true delivered dose of a treatment to be calculated, providing a useful tool for adaptive planning and assessing the effectiveness of gated treatments.« less

Comparative Protein Structure Modeling Using MODELLER.

PubMed

Webb, Benjamin; Sali, Andrej

2014-09-08

Functional characterization of a protein sequence is one of the most frequent problems in biology. This task is usually facilitated by accurate three-dimensional (3-D) structure of the studied protein. In the absence of an experimentally determined structure, comparative or homology modeling can sometimes provide a useful 3-D model for a protein that is related to at least one known protein structure. Comparative modeling predicts the 3-D structure of a given protein sequence (target) based primarily on its alignment to one or more proteins of known structure (templates). The prediction process consists of fold assignment, target-template alignment, model building, and model evaluation. This unit describes how to calculate comparative models using the program MODELLER and discusses all four steps of comparative modeling, frequently observed errors, and some applications. Modeling lactate dehydrogenase from Trichomonas vaginalis (TvLDH) is described as an example. The download and installation of the MODELLER software is also described. Copyright © 2014 John Wiley & Sons, Inc.

Experimental and analytic studies of the triggered lightning environment of the F106B

NASA Technical Reports Server (NTRS)

Rudolph, Terence; Easterbrook, Calvin C.; Ng, Poh H.; Haupt, Robert W.; Perala, Rodney A.

1987-01-01

The triggered lightning environment of the F106B aircraft is investigated. Scale modeling of the F106B with a metallized model was done to measure electric field enhancement factors on the aircraft and on canonically shaped conducting objects. These are then compared to numerically determined quantities. Detailed numerical modeling is done of the development of the triggered lightning channel. This is done using nonlinear air chemistry models to model a variety of physical phenomena which occur in a triggered lightning event. The effect of a triggered lightning strike on internal wires in the F106B is investigated using finite difference models and transmission line models to calculate the electromagnetic coupling of lightning currents through seams and joints of the aircraft to internal cables. Time domain waveforms are computed and compared to measured waveforms. The effect of thunderstorm particles on the initial triggering of a lightning strike is investigated. The electric field levels needed to cause air breakdown in the presence and absence of thunderstorm particles are calculated. This is done as a function of the size, shape, and density of the particles.

Neutronics Conversion Analyses of the Laue-Langevin Institute (ILL) High Flux Reactor (RHF)

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

Bergeron, A.; Dionne, B.; Calzavara, Y.

2014-09-30

The following report describes the neutronics results obtained with the MCNP model of the RHF U7Mo LEU reference design that has been established in 2010 during the feasibility analysis. This work constitutes a complete and detailed neutronics analysis of that LEU design using models that have been significantly improved since 2010 and the release of the feasibility report. When possible, the credibility of the neutronics model is tested by comparing the HEU model results with experimental data or other codes calculations results. The results obtained with the LEU model are systematically compared to the HEU model. The changes applied tomore » the neutronics model lead to better comparisons with experimental data or improved the calculation efficiency but do not challenge the conclusion of the feasibility analysis. If the U7Mo fuel is commercially available, not cost prohibitive, a back-end solution is established and if it is possible to manufacture the proposed element, neutronics analyses show that the performance of the reactor would not be challenged by the conversion to LEU fuel.« less

Comparison of calculated and measured pressures on straight and swept-tip model rotor blades

NASA Technical Reports Server (NTRS)

Tauber, M. E.; Chang, I. C.; Caughey, D. A.; Phillipe, J. J.

1983-01-01

Using the quasi-steady, full potential code, ROT22, pressures were calculated on straight and swept tip model helicopter rotor blades at advance ratios of 0.40 and 0.45, and into the transonic tip speed range. The calculated pressures were compared with values measured in the tip regions of the model blades. Good agreement was found over a wide range of azimuth angles when the shocks on the blade were not too strong. However, strong shocks persisted longer than predicted by ROT22 when the blade was in the second quadrant. Since the unsteady flow effects present at high advance ratios primarily affect shock waves, the underprediction of shock strengths is attributed to the simplifying, quasi-steady, assumption made in ROT22.

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.

Microscopic calculations of liquid and solid neutron star matter

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

Chakravarty, Sudip; Miller, Michael D.; Chia-Wei, Woo

1974-02-01

As the first step to a microscopic determination of the solidification density of neutron star matter, variational calculations are performed for both liquid and solid phases using a very simple model potential. The potential, containing only the repulsive part of the Reid /sup 1/S/sub o/ interaction, together with Boltzmann statistics defines a homework problem'' which several groups involved in solidification calculations have agreed to solve. The results were to be compared for the purpose of checking calculational techniques. For the solid energy good agreement with Canuto and Chitre was found. Both the liquid and solid energies are much lower thanmore » those of Pandharipande. It is shown that for this oversimplified model, neutron star matter will remain solid down to ordinary nuclear matter density.« less

Coupled particle-in-cell and Monte Carlo transport modeling of intense radiographic sources

NASA Astrophysics Data System (ADS)

Rose, D. V.; Welch, D. R.; Oliver, B. V.; Clark, R. E.; Johnson, D. L.; Maenchen, J. E.; Menge, P. R.; Olson, C. L.; Rovang, D. C.

2002-03-01

Dose-rate calculations for intense electron-beam diodes using particle-in-cell (PIC) simulations along with Monte Carlo electron/photon transport calculations are presented. The electromagnetic PIC simulations are used to model the dynamic operation of the rod-pinch and immersed-B diodes. These simulations include algorithms for tracking electron scattering and energy loss in dense materials. The positions and momenta of photons created in these materials are recorded and separate Monte Carlo calculations are used to transport the photons to determine the dose in far-field detectors. These combined calculations are used to determine radiographer equations (dose scaling as a function of diode current and voltage) that are compared directly with measured dose rates obtained on the SABRE generator at Sandia National Laboratories.

Process Modelling of Curing Process-Induced Internal Stress and Deformation of Composite Laminate Structure with Elastic and Viscoelastic Models

NASA Astrophysics Data System (ADS)

Li, Dongna; Li, Xudong; Dai, Jianfeng

2018-06-01

In this paper, two kinds of transient models, the viscoelastic model and the linear elastic model, are established to analyze the curing deformation of the thermosetting resin composites, and are calculated by COMSOL Multiphysics software. The two models consider the complicated coupling between physical and chemical changes during curing process of the composites and the time-variant characteristic of material performance parameters. Subsequently, the two proposed models are implemented respectively in a three-dimensional composite laminate structure, and a simple and convenient method of local coordinate system is used to calculate the development of residual stresses, curing shrinkage and curing deformation for the composite laminate. Researches show that the temperature, degree of curing (DOC) and residual stresses during curing process are consistent with the study in literature, so the curing shrinkage and curing deformation obtained on these basis have a certain referential value. Compared the differences between the two numerical results, it indicates that the residual stress and deformation calculated by the viscoelastic model are more close to the reference value than the linear elastic model.

Development of an inpatient operational pharmacy productivity model.

PubMed

Naseman, Ryan W; Lopez, Ben R; Forrey, Ryan A; Weber, Robert J; Kipp, Kris M

2015-02-01

An innovative model for measuring the operational productivity of medication order management in inpatient settings is described. Order verification within a computerized prescriber order-entry system was chosen as the pharmacy workload driver. To account for inherent variability in the tasks involved in processing different types of orders, pharmaceutical products were grouped by class, and each class was assigned a time standard, or "medication complexity weight" reflecting the intensity of pharmacist and technician activities (verification of drug indication, verification of appropriate dosing, adverse-event prevention and monitoring, medication preparation, product checking, product delivery, returns processing, nurse/provider education, and problem-order resolution). The resulting "weighted verifications" (WV) model allows productivity monitoring by job function (pharmacist versus technician) to guide hiring and staffing decisions. A 9-month historical sample of verified medication orders was analyzed using the WV model, and the calculations were compared with values derived from two established models—one based on the Case Mix Index (CMI) and the other based on the proprietary Pharmacy Intensity Score (PIS). Evaluation of Pearson correlation coefficients indicated that values calculated using the WV model were highly correlated with those derived from the CMI-and PIS-based models (r = 0.845 and 0.886, respectively). Relative to the comparator models, the WV model offered the advantage of less period-to-period variability. The WV model yielded productivity data that correlated closely with values calculated using two validated workload management models. The model may be used as an alternative measure of pharmacy operational productivity. Copyright © 2015 by the American Society of Health-System Pharmacists, Inc. All rights reserved.

Core overshoot and convection in δ Scuti and γ Doradus stars

NASA Astrophysics Data System (ADS)

Lovekin, Catherine; Guzik, Joyce A.

2017-09-01

The effects of rotation on pulsation in δ Scuti and γ Doradus stars are poorly understood. Stars in this mass range span the transition from convective envelopes to convective cores, and realistic models of convection are thus a key part of understanding these stars. In this work, we use 2D asteroseismic modelling of 5 stars observed with the Kepler spacecraft to provide constraints on the age, mass, rotation rate, and convective core overshoot. We use Period04 to calculate the frequencies based on short cadence Kepler observations of five γ Doradus and δ Scuti stars. We fit these stars with rotating models calculated using MESA and adiabatic pulsation frequencies calculated with GYRE. Comparison of these models with the pulsation frequencies of three stars observed with Kepler allowed us to place constraints on the age, mass, and rotation rate of these stars. All frequencies not identified as possible combinations were compared to theoretical frequencies calculated using models including the effects of rotation and overshoot. The best fitting models for all five stars are slowly rotating at the best fitting age and have moderate convective core overshoot. In this work, we will discuss the results of the frequency extraction and fitting process.

A theoretical study of diurnal shift in reflection height of VLF waves using IRI electron density model

NASA Astrophysics Data System (ADS)

Madhavi Latha, T.; Peddi Naidu, P.; Madhusudhana Rao, D. N.; Indira Devi, M.

2012-11-01

Electron density profiles for the International Reference Ionosphere (IRI) 2001 and 2007 models have been utilized in evaluating the D-region conductivity parameter in earth ionosphere wave guide calculations. The day to night shift in reflection height of very low frequency (VLF) waves has been calculated using D-region conductivities derived from IRI models and the results are compared with those obtained from phase variation measurements of VLF transmissions from Rugby (England) made at Visakhapatnam (India). The values derived from the models are found to be much lower than those obtained from the experimental measurements. The values derived from the IRI models are in good agreement with those obtained from exponential conductivity model.

Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

PubMed

Gruden, Maja; Andjeklović, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus

2017-09-30

Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Evaluation of confidence intervals for a steady-state leaky aquifer model

USGS Publications Warehouse

Christensen, S.; Cooley, R.L.

1999-01-01

The fact that dependent variables of groundwater models are generally nonlinear functions of model parameters is shown to be a potentially significant factor in calculating accurate confidence intervals for both model parameters and functions of the parameters, such as the values of dependent variables calculated by the model. The Lagrangian method of Vecchia and Cooley [Vecchia, A.V. and Cooley, R.L., Water Resources Research, 1987, 23(7), 1237-1250] was used to calculate nonlinear Scheffe-type confidence intervals for the parameters and the simulated heads of a steady-state groundwater flow model covering 450 km2 of a leaky aquifer. The nonlinear confidence intervals are compared to corresponding linear intervals. As suggested by the significant nonlinearity of the regression model, linear confidence intervals are often not accurate. The commonly made assumption that widths of linear confidence intervals always underestimate the actual (nonlinear) widths was not correct. Results show that nonlinear effects can cause the nonlinear intervals to be asymmetric and either larger or smaller than the linear approximations. Prior information on transmissivities helps reduce the size of the confidence intervals, with the most notable effects occurring for the parameters on which there is prior information and for head values in parameter zones for which there is prior information on the parameters.The fact that dependent variables of groundwater models are generally nonlinear functions of model parameters is shown to be a potentially significant factor in calculating accurate confidence intervals for both model parameters and functions of the parameters, such as the values of dependent variables calculated by the model. The Lagrangian method of Vecchia and Cooley was used to calculate nonlinear Scheffe-type confidence intervals for the parameters and the simulated heads of a steady-state groundwater flow model covering 450 km2 of a leaky aquifer. The nonlinear confidence intervals are compared to corresponding linear intervals. As suggested by the significant nonlinearity of the regression model, linear confidence intervals are often not accurate. The commonly made assumption that widths of linear confidence intervals always underestimate the actual (nonlinear) widths was not correct. Results show that nonlinear effects can cause the nonlinear intervals to be asymmetric and either larger or smaller than the linear approximations. Prior information on transmissivities helps reduce the size of the confidence intervals, with the most notable effects occurring for the parameters on which there is prior information and for head values in parameter zones for which there is prior information on the parameters.

Challenges of developing a cardiovascular risk calculator for patients with rheumatoid arthritis.

PubMed

Crowson, Cynthia S; Rollefstad, Silvia; Kitas, George D; van Riel, Piet L C M; Gabriel, Sherine E; Semb, Anne Grete

2017-01-01

Cardiovascular disease (CVD) risk calculators designed for use in the general population do not accurately predict the risk of CVD among patients with rheumatoid arthritis (RA), who are at increased risk of CVD. The process of developing risk prediction models involves numerous issues. Our goal was to develop a CVD risk calculator for patients with RA. Thirteen cohorts of patients with RA originating from 10 different countries (UK, Norway, Netherlands, USA, Sweden, Greece, South Africa, Spain, Canada and Mexico) were combined. CVD risk factors and RA characteristics at baseline, in addition to information on CVD outcomes were collected. Cox models were used to develop a CVD risk calculator, considering traditional CVD risk factors and RA characteristics. Model performance was assessed using measures of discrimination and calibration with 10-fold cross-validation. A total of 5638 RA patients without prior CVD were included (mean age: 55 [SD: 14] years, 76% female). During a mean follow-up of 5.8 years (30139 person years), 389 patients developed a CVD event. Event rates varied between cohorts, necessitating inclusion of high and low risk strata in the models. The multivariable analyses revealed 2 risk prediction models including either a disease activity score including a 28 joint count and erythrocyte sedimentation rate (DAS28ESR) or a health assessment questionnaire (HAQ) along with age, sex, presence of hypertension, current smoking and ratio of total cholesterol to high-density lipoprotein cholesterol. Unfortunately, performance of these models was similar to general population CVD risk calculators. Efforts to develop a specific CVD risk calculator for patients with RA yielded 2 potential models including RA disease characteristics, but neither demonstrated improved performance compared to risk calculators designed for use in the general population. Challenges encountered and lessons learned are discussed in detail.

Chromospheric heating by acoustic shocks - A confrontation of GHRS observations of Alpha Tauri (K5 III) with ab initio calculations

NASA Technical Reports Server (NTRS)

Judge, P. G.; Cuntz, M.

1993-01-01

We compare ab initio calculations of semiforbidden C II line profiles near 2325 A with recently published observations of the inactive red giant Alpha Tau (K5 III) obtained using the GHRS on board the Hubble Space Telescope. Our one-dimensional, time-dependent calculations assume that the chromosphere is heated by stochastic acoustic shocks generated by photospheric convection. We calculate various models using results from traditional (mixing length) convection zone calculations as input to hydrodynamical models. The semiforbidden C II line profiles and ratios provide sensitive diagnostics of chromospheric velocity fields, electron densities, and temperatures. We identify major differences between observed and computed line profiles which are related to basic gas dynamics and which are probably not due to technical modeling restrictions. If the GHRS observations are representative of chromospheric conditions at all epochs, then one (or more) of our model assumptions must be incorrect. Several possibilities are examined. We predict time variability of semiforbidden C II lines for comparison with observations. Based upon data from the IUE archives, we argue that photospheric motions associated with supergranulation or global pulsation modes are unimportant in heating the chromosphere of Alpha Tau.

Algorithms and physical parameters involved in the calculation of model stellar atmospheres

NASA Astrophysics Data System (ADS)

Merlo, D. C.

This contribution summarizes the Doctoral Thesis presented at Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba for the degree of PhD in Astronomy. We analyze some algorithms and physical parameters involved in the calculation of model stellar atmospheres, such as atomic partition functions, functional relations connecting gaseous and electronic pressure, molecular formation, temperature distribution, chemical compositions, Gaunt factors, atomic cross-sections and scattering sources, as well as computational codes for calculating models. Special attention is paid to the integration of hydrostatic equation. We compare our results with those obtained by other authors, finding reasonable agreement. We make efforts on the implementation of methods that modify the originally adopted temperature distribution in the atmosphere, in order to obtain constant energy flux throughout. We find limitations and we correct numerical instabilities. We integrate the transfer equation solving directly the integral equation involving the source function. As a by-product, we calculate updated atomic partition functions of the light elements. Also, we discuss and enumerate carefully selected formulae for the monochromatic absorption and dispersion of some atomic and molecular species. Finally, we obtain a flexible code to calculate model stellar atmospheres.

Evaluation of FSK models for radiative heat transfer under oxyfuel conditions

NASA Astrophysics Data System (ADS)

Clements, Alastair G.; Porter, Rachael; Pranzitelli, Alessandro; Pourkashanian, Mohamed

2015-01-01

Oxyfuel is a promising technology for carbon capture and storage (CCS) applied to combustion processes. It would be highly advantageous in the deployment of CCS to be able to model and optimise oxyfuel combustion, however the increased concentrations of CO2 and H2O under oxyfuel conditions modify several fundamental processes of combustion, including radiative heat transfer. This study uses benchmark narrow band radiation models to evaluate the influence of assumptions in global full-spectrum k-distribution (FSK) models, and whether they are suitable for modelling radiation in computational fluid dynamics (CFD) calculations of oxyfuel combustion. The statistical narrow band (SNB) and correlated-k (CK) models are used to calculate benchmark data for the radiative source term and heat flux, which are then compared to the results calculated from FSK models. Both the full-spectrum correlated k (FSCK) and the full-spectrum scaled k (FSSK) models are applied using up-to-date spectral data. The results show that the FSCK and FSSK methods achieve good agreement in the test cases. The FSCK method using a five-point Gauss quadrature scheme is recommended for CFD calculations in oxyfuel conditions, however there are still potential inaccuracies in cases with very wide variations in the ratio between CO2 and H2O concentrations.

Electronic Structure and Optical Properties of Cu2ZnGeSe4 : First-Principles Calculations and Vacuum-Ultraviolet Spectroscopic Ellipsometric Studies

NASA Astrophysics Data System (ADS)

Choi, S. G.; Park, J.-S.; Donohue, A. L.; Christensen, S. T.; To, B.; Beall, C.; Wei, S.-H.; Repins, I. L.

2015-11-01

Cu2ZnGeSe4 is of interest for the development of next-generation thin-film photovoltaic technologies. To understand its electronic structure and related fundamental optical properties, we perform first-principles calculations for three structural variations: kesterite, stannite, and primitive-mixed CuAu phases. The calculated data are compared with the room-temperature dielectric function ɛ =ɛ1+i ɛ2 spectrum of polycrystalline Cu2ZnGeSe4 determined by vacuum-ultraviolet spectroscopic ellipsometry in the photon-energy range of 0.7 to 9.0 eV. Ellipsometric data are modeled with the sum of eight Tauc-Lorentz oscillators, and the best-fit model yields the band-gap and Tauc-gap energies of 1.25 and 1.19 eV, respectively. A comparison of overall peak shapes and relative intensities between experimental spectra and the calculated ɛ data for three structural variations suggests that the sample may not have a pure (ordered) kesterite phase. The complex refractive index N =n +i k , normal-incidence reflectivity R , and absorption coefficients α are calculated from the modeled ɛ spectrum, which are also compared with those of Cu2ZnSnSe4 . The spectral features for Cu2ZnGeSe4 appear to be weaker and broader than those for Cu2ZnSnSe4 , which is possibly due to more structural imperfections presented in Cu2ZnGeSe4 than Cu2ZnSnSe4 .

A COMPARISON OF THE UCD/CIT AIR QUALITY MODEL AND THE CMB SOURCE-RECEPTOR MODEL FOR PRIMARY AIRBORNE PARTICULATE MATTER. (R831082)

EPA Science Inventory

Source contributions to primary airborne particulate matter calculated using the source-oriented UCD/CIT air quality model and the receptor-oriented chemical mass balance (CMB) model are compared for two air quality episodes in different parts of California. The first episode ...

A New Generation of Los Alamos Opacity Tables

DOE PAGES

Colgan, James Patrick; Kilcrease, David Parker; Magee, Jr., Norman H.; ...

2016-01-26

We present a new, publicly available, set of Los Alamos OPLIB opacity tables for the elements hydrogen through zinc. Our tables are computed using the Los Alamos ATOMIC opacity and plasma modeling code, and make use of atomic structure calculations that use fine-structure detail for all the elements considered. Our equation-of-state (EOS) model, known as ChemEOS, is based on the minimization of free energy in a chemical picture and appears to be a reasonable and robust approach to determining atomic state populations over a wide range of temperatures and densities. In this paper we discuss in detail the calculations thatmore » we have performed for the 30 elements considered, and present some comparisons of our monochromatic opacities with measurements and other opacity codes. We also use our new opacity tables in solar modeling calculations and compare and contrast such modeling with previous work.« less

Calculation of Transient Potential Rise on the Wind Turbine Struck by Lightning

PubMed Central

Xiaoqing, Zhang

2014-01-01

A circuit model is proposed in this paper for calculating the transient potential rise on the wind turbine struck by lightning. The model integrates the blade, sliding contact site, and tower and grounding system of the wind turbine into an equivalent circuit. The lightning current path from the attachment point to the ground can be fully described by the equivalent circuit. The transient potential responses are obtained in the different positions on the wind turbine by solving the circuit equations. In order to check the validity of the model, the laboratory measurement is made with a reduced-scale wind turbine. The measured potential waveform is compared with the calculated one and a better agreement is shown between them. The practical applicability of the model is also examined by a numerical example of a 2 MW Chinese-built wind turbine. PMID:25254231

The DART dispersion analysis research tool: A mechanistic model for predicting fission-product-induced swelling of aluminum dispersion fuels. User`s guide for mainframe, workstation, and personal computer applications

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

Rest, J.

1995-08-01

This report describes the primary physical models that form the basis of the DART mechanistic computer model for calculating fission-product-induced swelling of aluminum dispersion fuels; the calculated results are compared with test data. In addition, DART calculates irradiation-induced changes in the thermal conductivity of the dispersion fuel, as well as fuel restructuring due to aluminum fuel reaction, amorphization, and recrystallization. Input instructions for execution on mainframe, workstation, and personal computers are provided, as is a description of DART output. The theory of fission gas behavior and its effect on fuel swelling is discussed. The behavior of these fission products inmore » both crystalline and amorphous fuel and in the presence of irradiation-induced recrystallization and crystalline-to-amorphous-phase change phenomena is presented, as are models for these irradiation-induced processes.« less

GRAMS: A Grid of RSG and AGB Models

NASA Astrophysics Data System (ADS)

Srinivasan, S.; Sargent, B. A.; Meixner, M.

2011-09-01

We present a grid of oxygen- and carbon-rich circumstellar dust radiative transfer models for asymptotic giant branch (AGB) and red supergiant (RSG) stars. The grid samples a large region of the relevant parameter space, and it allows for a quick calculation of bolometric fluxes and dust mass-loss rates from multi-wavelength photometry. This method of fitting observed spectral energy distributions (SEDs) is preferred over detailed radiative transfer calculations, especially for large data sets such as the SAGE (Surveying the Agents of a Galaxy's Evolution) survey of the Magellanic Clouds. The mass-loss rates calculated for SAGE data will allow us to quantify the dust returned to the interstellar medium (ISM) by the entire AGB population. The total injection rate provides an important constraint for models of galactic chemical evolution. Here, we discuss our carbon star models and compare the results to SAGE observations in the Large Magellanic Cloud (LMC).

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

Denbleyker, Alan; Liu, Yuzhi; Meurice, Y.

We consider the sign problem for classical spin models at complexmore » $$\\beta =1/g_0^2$$ on $$L\\times L$$ lattices. We show that the tensor renormalization group method allows reliable calculations for larger Im$$\\beta$$ than the reweighting Monte Carlo method. For the Ising model with complex $$\\beta$$ we compare our results with the exact Onsager-Kaufman solution at finite volume. The Fisher zeros can be determined precisely with the TRG method. We check the convergence of the TRG method for the O(2) model on $$L\\times L$$ lattices when the number of states $$D_s$$ increases. We show that the finite size scaling of the calculated Fisher zeros agrees very well with the Kosterlitz-Thouless transition assumption and predict the locations for larger volume. The location of these zeros agree with Monte Carlo reweighting calculation for small volume. The application of the method for the O(2) model with a chemical potential is briefly discussed.« less

Modelling a model?!! Prediction of observed and calculated daily pan evaporation in New Mexico, U.S.A.

NASA Astrophysics Data System (ADS)

Beriro, D. J.; Abrahart, R. J.; Nathanail, C. P.

2012-04-01

Data-driven modelling is most commonly used to develop predictive models that will simulate natural processes. This paper, in contrast, uses Gene Expression Programming (GEP) to construct two alternative models of different pan evaporation estimations by means of symbolic regression: a simulator, a model of a real-world process developed on observed records, and an emulator, an imitator of some other model developed on predicted outputs calculated by that source model. The solutions are compared and contrasted for the purposes of determining whether any substantial differences exist between either option. This analysis will address recent arguments over the impact of using downloaded hydrological modelling datasets originating from different initial sources i.e. observed or calculated. These differences can be easily be overlooked by modellers, resulting in a model of a model developed on estimations derived from deterministic empirical equations and producing exceptionally high goodness-of-fit. This paper uses different lines-of-evidence to evaluate model output and in so doing paves the way for a new protocol in machine learning applications. Transparent modelling tools such as symbolic regression offer huge potential for explaining stochastic processes, however, the basic tenets of data quality and recourse to first principles with regard to problem understanding should not be trivialised. GEP is found to be an effective tool for the prediction of observed and calculated pan evaporation, with results supported by an understanding of the records, and of the natural processes concerned, evaluated using one-at-a-time response function sensitivity analysis. The results show that both architectures and response functions are very similar, implying that previously observed differences in goodness-of-fit can be explained by whether models are applied to observed or calculated data.

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.

A comparison of emission calculations using different modeled indicators with 1-year online measurements.

PubMed

Lengers, Bernd; Schiefler, Inga; Büscher, Wolfgang

2013-12-01

The overall measurement of farm level greenhouse gas (GHG) emissions in dairy production is not feasible, from either an engineering or administrative point of view. Instead, computational model systems are used to generate emission inventories, demanding a validation by measurement data. This paper tests the GHG calculation of the dairy farm-level optimization model DAIRYDYN, including methane (CH₄) from enteric fermentation and managed manure. The model involves four emission calculation procedures (indicators), differing in the aggregation level of relevant input variables. The corresponding emission factors used by the indicators range from default per cow (activity level) emissions up to emission factors based on feed intake, manure amount, and milk production intensity. For validation of the CH₄ accounting of the model, 1-year CH₄ measurements of an experimental free-stall dairy farm in Germany are compared to model simulation results. An advantage of this interdisciplinary study is given by the correspondence of the model parameterization and simulation horizon with the experimental farm's characteristics and measurement period. The results clarify that modeled emission inventories (2,898, 4,637, 4,247, and 3,600 kg CO₂-eq. cow(-1) year(-1)) lead to more or less good approximations of online measurements (average 3,845 kg CO₂-eq. cow(-1) year(-1) (±275 owing to manure management)) depending on the indicator utilized. The more farm-specific characteristics are used by the GHG indicator; the lower is the bias of the modeled emissions. Results underline that an accurate emission calculation procedure should capture differences in energy intake, owing to milk production intensity as well as manure storage time. Despite the differences between indicator estimates, the deviation of modeled GHGs using detailed indicators in DAIRYDYN from on-farm measurements is relatively low (between -6.4% and 10.5%), compared with findings from the literature.

A STUDY OF PREDICTED BONE MARROW DISTRIBUTION ON CALCULATED MARROW DOSE FROM EXTERNAL RADIATION EXPOSURES USING TWO SETS OF IMAGE DATA FOR THE SAME INDIVIDUAL

PubMed Central

Caracappa, Peter F.; Chao, T. C. Ephraim; Xu, X. George

2010-01-01

Red bone marrow is among the tissues of the human body that are most sensitive to ionizing radiation, but red bone marrow cannot be distinguished from yellow bone marrow by normal radiographic means. When using a computational model of the body constructed from computed tomography (CT) images for radiation dose, assumptions must be applied to calculate the dose to the red bone marrow. This paper presents an analysis of two methods of calculating red bone marrow distribution: 1) a homogeneous mixture of red and yellow bone marrow throughout the skeleton, and 2) International Commission on Radiological Protection cellularity factors applied to each bone segment. A computational dose model was constructed from the CT image set of the Visible Human Project and compared to the VIP-Man model, which was derived from color photographs of the same individual. These two data sets for the same individual provide the unique opportunity to compare the methods applied to the CT-based model against the observed distribution of red bone marrow for that individual. The mass of red bone marrow in each bone segment was calculated using both methods. The effect of the different red bone marrow distributions was analyzed by calculating the red bone marrow dose using the EGS4 Monte Carlo code for parallel beams of monoenergetic photons over an energy range of 30 keV to 6 MeV, cylindrical (simplified CT) sources centered about the head and abdomen over an energy range of 30 keV to 1 MeV, and a whole-body electron irradiation treatment protocol for 3.9 MeV electrons. Applying the method with cellularity factors improves the average difference in the estimation of mass in each bone segment as compared to the mass in VIP-Man by 45% over the homogenous mixture method. Red bone marrow doses calculated by the two methods are similar for parallel photon beams at high energy (above about 200 keV), but differ by as much as 40% at lower energies. The calculated red bone marrow doses differ significantly for simplified CT and electron beam irradiation, since the computed red bone marrow dose is a strong function of the cellularity factor applied to bone segments within the primary radiation beam. These results demonstrate the importance of properly applying realistic cellularity factors to computation dose models of the human body. PMID:19430219

A study of predicted bone marrow distribution on calculated marrow dose from external radiation exposures using two sets of image data for the same individual.

PubMed

Caracappa, Peter F; Chao, T C Ephraim; Xu, X George

2009-06-01

Red bone marrow is among the tissues of the human body that are most sensitive to ionizing radiation, but red bone marrow cannot be distinguished from yellow bone marrow by normal radiographic means. When using a computational model of the body constructed from computed tomography (CT) images for radiation dose, assumptions must be applied to calculate the dose to the red bone marrow. This paper presents an analysis of two methods of calculating red bone marrow distribution: 1) a homogeneous mixture of red and yellow bone marrow throughout the skeleton, and 2) International Commission on Radiological Protection cellularity factors applied to each bone segment. A computational dose model was constructed from the CT image set of the Visible Human Project and compared to the VIP-Man model, which was derived from color photographs of the same individual. These two data sets for the same individual provide the unique opportunity to compare the methods applied to the CT-based model against the observed distribution of red bone marrow for that individual. The mass of red bone marrow in each bone segment was calculated using both methods. The effect of the different red bone marrow distributions was analyzed by calculating the red bone marrow dose using the EGS4 Monte Carlo code for parallel beams of monoenergetic photons over an energy range of 30 keV to 6 MeV, cylindrical (simplified CT) sources centered about the head and abdomen over an energy range of 30 keV to 1 MeV, and a whole-body electron irradiation treatment protocol for 3.9 MeV electrons. Applying the method with cellularity factors improves the average difference in the estimation of mass in each bone segment as compared to the mass in VIP-Man by 45% over the homogenous mixture method. Red bone marrow doses calculated by the two methods are similar for parallel photon beams at high energy (above about 200 keV), but differ by as much as 40% at lower energies. The calculated red bone marrow doses differ significantly for simplified CT and electron beam irradiation, since the computed red bone marrow dose is a strong function of the cellularity factor applied to bone segments within the primary radiation beam. These results demonstrate the importance of properly applying realistic cellularity factors to computation dose models of the human body.

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.

An investigation of empennage buffeting

NASA Technical Reports Server (NTRS)

Lan, C. E.; Lee, I. G.

1986-01-01

Progress in the investigation of empennage buffeting in reviewed. In summary, the following tasks were accomplished: relevant literatures was reviewed; equations for calculating structural response were formulated; root-mean-square values of root bending moment for a 65-degree rigid delta wing were calculated and compared with data; and a water-tunnel test program for an F-18 model was completed.

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.

Quasi-heterogeneous efficient 3-D discrete ordinates CANDU calculations using Attila

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

Preeti, T.; Rulko, R.

2012-07-01

In this paper, 3-D quasi-heterogeneous large scale parallel Attila calculations of a generic CANDU test problem consisting of 42 complete fuel channels and a perpendicular to fuel reactivity device are presented. The solution method is that of discrete ordinates SN and the computational model is quasi-heterogeneous, i.e. fuel bundle is partially homogenized into five homogeneous rings consistently with the DRAGON code model used by the industry for the incremental cross-section generation. In calculations, the HELIOS-generated 45 macroscopic cross-sections library was used. This approach to CANDU calculations has the following advantages: 1) it allows detailed bundle (and eventually channel) power calculationsmore » for each fuel ring in a bundle, 2) it allows the exact reactivity device representation for its precise reactivity worth calculation, and 3) it eliminates the need for incremental cross-sections. Our results are compared to the reference Monte Carlo MCNP solution. In addition, the Attila SN method performance in CANDU calculations characterized by significant up scattering is discussed. (authors)« less

Orbital transfer rocket engine technology program: Soft wear ring seal technology

NASA Technical Reports Server (NTRS)

Lariviere, Brian W.

1992-01-01

Liquid oxygen (LOX) compatibility tests, including autogenous ignition, promoted ignition, LOX impact tests, and friction and wear tests on different PV products were conducted for several polymer materials as verification for the implementation of soft wear ring seals in advanced rocket engine turbopumps. Thermoplastics, polyimide based materials, and polyimide-imide base materials were compared for oxygen compatibility, specific wear coefficient, wear debris production, and heat dissipation mechanisms. A thermal model was generated that simulated the frictional heating input and calculated the surface temperature and temperature distribution within the seal. The predictions were compared against measured values. Heat loads in the model were varied to better match the test data and determine the difference between the measured and the calculated coefficients of friction.

Calculation of broadband time histories of ground motion, Part II: Kinematic and dynamic modeling using theoretical Green's functions and comparison with the 1994 northridge earthquake

USGS Publications Warehouse

Hartzell, S.; Guatteri, Mariagiovanna; Mai, P.M.; Liu, P.-C.; Fisk, M. R.

2005-01-01

In the evolution of methods for calculating synthetic time histories of ground motion for postulated earthquakes, kinematic source models have dominated to date because of their ease of application. Dynamic models, however, which incorporate a physical relationship between important faulting parameters of stress drop, slip, rupture velocity, and rise time, are becoming more accessible. This article compares a class of kinematic models based on the summation of a fractal distribution of subevent sizes with a dynamic model based on the slip-weakening friction law. Kinematic modeling is done for the frequency band 0.2 to 10.0. Hz, dynamic models are calculated from 0.2 to 2.0. Hz. The strong motion data set for the 1994 Northridge earthquake is used to evaluate and compare the synthetic time histories. Source models are propagated to the far field by convolution with 1D and 3D theoretical Green’s functions. In addition, the kinematic model is used to evaluate the importance of propagation path effects: velocity structure, scattering, and nonlinearity. At present, the kinematic model gives a better broadband fit to the Northridge ground motion than the simple slip-weakening dynamic model. In general, the dynamic model overpredicts rise times and produces insufficient shorter-period energy. Within the context of the slip-weakening model, the Northridge ground motion requires a short slip-weakening distance, on the order of 0.15 m or less. A more complex dynamic model including rate weakening or one that allows shorter rise times near the hypocenter may fit the data better.

Delirium prediction in the intensive care unit: comparison of two delirium prediction models.

PubMed

Wassenaar, Annelies; Schoonhoven, Lisette; Devlin, John W; van Haren, Frank M P; Slooter, Arjen J C; Jorens, Philippe G; van der Jagt, Mathieu; Simons, Koen S; Egerod, Ingrid; Burry, Lisa D; Beishuizen, Albertus; Matos, Joaquim; Donders, A Rogier T; Pickkers, Peter; van den Boogaard, Mark

2018-05-05

Accurate prediction of delirium in the intensive care unit (ICU) may facilitate efficient use of early preventive strategies and stratification of ICU patients by delirium risk in clinical research, but the optimal delirium prediction model to use is unclear. We compared the predictive performance and user convenience of the prediction  model for delirium (PRE-DELIRIC) and early prediction model for delirium (E-PRE-DELIRIC) in ICU patients and determined the value of a two-stage calculation. This 7-country, 11-hospital, prospective cohort study evaluated consecutive adults admitted to the ICU who could be reliably assessed for delirium using the Confusion Assessment Method-ICU or the Intensive Care Delirium Screening Checklist. The predictive performance of the models was measured using the area under the receiver operating characteristic curve. Calibration was assessed graphically. A physician questionnaire evaluated user convenience. For the two-stage calculation we used E-PRE-DELIRIC immediately after ICU admission and updated the prediction using PRE-DELIRIC after 24 h. In total 2178 patients were included. The area under the receiver operating characteristic curve was significantly greater for PRE-DELIRIC (0.74 (95% confidence interval 0.71-0.76)) compared to E-PRE-DELIRIC (0.68 (95% confidence interval 0.66-0.71)) (z score of - 2.73 (p < 0.01)). Both models were well-calibrated. The sensitivity improved when using the two-stage calculation in low-risk patients. Compared to PRE-DELIRIC, ICU physicians (n = 68) rated the E-PRE-DELIRIC model more feasible. While both ICU delirium prediction models have moderate-to-good performance, the PRE-DELIRIC model predicts delirium better. However, ICU physicians rated the user convenience of E-PRE-DELIRIC superior to PRE-DELIRIC. In low-risk patients the delirium prediction further improves after an update with the PRE-DELIRIC model after 24 h. ClinicalTrials.gov, NCT02518646 . Registered on 21 July 2015.

Differences in knee adduction moment between healthy subjects and patients with osteoarthritis depend on the knee axis definition.

PubMed

Meireles, S; De Groote, F; Van Rossom, S; Verschueren, S; Jonkers, I

2017-03-01

This study, firstly, investigates the effect of using an anatomical versus a functional axis of rotation (FAR) on knee adduction moment (KAM) in healthy subjects and patients with knee osteoarthritis (KOA). Secondly, this study reports KAM for models with FAR calculated using weight-bearing and non-weight-bearing motion. Three musculoskeletal models were created using OpenSim with different knee axis of rotation (AR): transepicondylar axis (TEA); FAR calculated based on SARA algorithm using a weight-bearing motion (wFAR) and a non-weight-bearing motion (nwFAR). KAM were calculated during gait in fifty-nine subjects (n=20 healthy, n=16 early OA, n=23 established OA) for all models and groups. Significant differences between the three groups in the first peak KAM were found when TEA was used (p=0.038). However, these differences were no longer present when using FAR. In subjects with established OA, KAMs were significantly reduced when using nwFAR compared to TEA models but also compared to wFAR models. The presence of excessive KAM in subjects with established KOA showed to be dependent on the definition of the AR: anatomical versus functional. Therefore, caution should be accounted when comparing KAM in different studies on KOA patients. In patients with end-stage knee OA where increased passive knee laxity is likely to exist, the use of weight-bearing motions should be considered to avoid increased variability in the location and orientation of a FAR obtained from activities with only limited joint loading. Copyright © 2017 Elsevier B.V. All rights reserved.

Molecular dynamics study of lipid bilayers modeling the plasma membranes of mouse hepatocytes and hepatomas.

PubMed

Andoh, Yoshimichi; Aoki, Noriyuki; Okazaki, Susumu

2016-02-28

Molecular dynamics (MD) calculations of lipid bilayers modeling the plasma membranes of normal mouse hepatocytes and hepatomas in water have been performed under physiological isothermal-isobaric conditions (310.15 K and 1 atm). The changes in the membrane properties induced by hepatic canceration were investigated and were compared with previous MD calculations included in our previous study of the changes in membrane properties induced by murine thymic canceration. The calculated model membranes for normal hepatocytes and hepatomas comprised 23 and 24 kinds of lipids, respectively. These included phosphatidylcholine, phosphatidylethanolamine, phosphatidylserine, phosphatidylinositol, sphingomyelin, lysophospholipids, and cholesterol. We referred to previously published experimental values for the mole fraction of the lipids adopted in the present calculations. The calculated structural and dynamic properties of the membranes such as lateral structure, order parameters, lateral self-diffusion constants, and rotational correlation times all showed that hepatic canceration causes plasma membranes to become more ordered laterally and less fluid. Interestingly, this finding contrasts with the less ordered structure and increased fluidity of plasma membranes induced by thymic canceration observed in our previous MD study.

Molecular dynamics study of lipid bilayers modeling the plasma membranes of mouse hepatocytes and hepatomas

NASA Astrophysics Data System (ADS)

Andoh, Yoshimichi; Aoki, Noriyuki; Okazaki, Susumu

2016-02-01

Molecular dynamics (MD) calculations of lipid bilayers modeling the plasma membranes of normal mouse hepatocytes and hepatomas in water have been performed under physiological isothermal-isobaric conditions (310.15 K and 1 atm). The changes in the membrane properties induced by hepatic canceration were investigated and were compared with previous MD calculations included in our previous study of the changes in membrane properties induced by murine thymic canceration. The calculated model membranes for normal hepatocytes and hepatomas comprised 23 and 24 kinds of lipids, respectively. These included phosphatidylcholine, phosphatidylethanolamine, phosphatidylserine, phosphatidylinositol, sphingomyelin, lysophospholipids, and cholesterol. We referred to previously published experimental values for the mole fraction of the lipids adopted in the present calculations. The calculated structural and dynamic properties of the membranes such as lateral structure, order parameters, lateral self-diffusion constants, and rotational correlation times all showed that hepatic canceration causes plasma membranes to become more ordered laterally and less fluid. Interestingly, this finding contrasts with the less ordered structure and increased fluidity of plasma membranes induced by thymic canceration observed in our previous MD study.

Simplified hydrodynamic analysis on the general shape of the hill charts of Francis turbines using shroud-streamline modeling

NASA Astrophysics Data System (ADS)

Iliev, I.; Trivedi, C.; Dahlhaug, O. G.

2018-06-01

The paper presents a simplified one-dimensional calculation of the efficiency hill-chart for Francis turbines, based on the velocity triangles at the inlet and outlet of the runner’s blade. Calculation is done for one streamline, namely the shroud streamline in the meridional section, where an efficiency model is established and iteratively approximated in order to satisfy the Euler equation for turbomachines at a wide operating range around the best efficiency point (BEP). Using the presented method, hill charts are calculated for one splitter-bladed Francis turbine runner and one Reversible Pump-Turbine (RPT) runner operated in the turbine mode. Both turbines have similar and relatively low specific speeds of nsQ = 23.3 and nsQ = 27, equal inlet and outlet diameters and are designed to fit in the same turbine rig for laboratory measurements (i.e. spiral casing and draft tube are the same). Calculated hill charts are compared against performance data obtained experimentally from model tests according to IEC standards for both turbines. Good agreement between theoretical and experimental results is observed when comparing the shapes of the efficiency contours in the hill-charts. The simplified analysis identifies the design parameters that defines the general shape and inclination of the turbine’s hill charts and, with some additional improvements in the loss models used, it can be used for quick assessment of the performance at off-design conditions during the design process of hydraulic turbines.

Metamodels for Ozone: Comparison of Three Estimation Techniques

EPA Science Inventory

A metamodel for ozone is a mathematical relationship between the inputs and outputs of an air quality modeling experiment, permitting calculation of outputs for scenarios of interest without having to run the model again. In this study we compare three metamodel estimation techn...

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

Antonelli, Perry Edward

A low-level model-to-model interface is presented that will enable independent models to be linked into an integrated system of models. The interface is based on a standard set of functions that contain appropriate export and import schemas that enable models to be linked with no changes to the models themselves. These ideas are presented in the context of a specific multiscale material problem that couples atomistic-based molecular dynamics calculations to continuum calculations of fluid ow. These simulations will be used to examine the influence of interactions of the fluid with an adjacent solid on the fluid ow. The interface willmore » also be examined by adding it to an already existing modeling code, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and comparing it with our own molecular dynamics code.« less

Monte Carlo calculated doses to treatment volumes and organs at risk for permanent implant lung brachytherapy

NASA Astrophysics Data System (ADS)

Sutherland, J. G. H.; Furutani, K. M.; Thomson, R. M.

2013-10-01

Iodine-125 (125I) and Caesium-131 (131Cs) brachytherapy have been used with sublobar resection to treat stage I non-small cell lung cancer and other radionuclides, 169Yb and 103Pd, are considered for these treatments. This work investigates the dosimetry of permanent implant lung brachytherapy for a range of source energies and various implant sites in the lung. Monte Carlo calculated doses are calculated in a patient CT-derived computational phantom using the EGsnrc user-code BrachyDose. Calculations are performed for 103Pd, 125I, 131Cs seeds and 50 and 100 keV point sources for 17 implant positions. Doses to treatment volumes, ipsilateral lung, aorta, and heart are determined and compared to those determined using the TG-43 approach. Considerable variation with source energy and differences between model-based and TG-43 doses are found for both treatment volumes and organs. Doses to the heart and aorta generally increase with increasing source energy. TG-43 underestimates the dose to the heart and aorta for all implants except those nearest to these organs where the dose is overestimated. Results suggest that model-based dose calculations are crucial for selecting prescription doses, comparing clinical endpoints, and studying radiobiological effects for permanent implant lung brachytherapy.

Transport calculation of neutrons leaked to the surroundings of the facilities by the JCO criticality accident in Tokai-mura.

PubMed

Imanaka, T

2001-09-01

A transport calculation of the neutrons leaked to the environment by the JCO criticality accident was carried out based on three-dimensional geometrical models of the buildings within the JCO territory. Our work started from an initial step to simulate the leakage process of neutrons from the precipitation tank, and proceeded to a step to calculate the neutron propagation throughout the JCO facilities. The total fission number during the accident in the precipitation tank was evaluated to be 2.5 x 10(18) by comparing the calculated neutron-induced activities per 235U fission with the measured values in a stainless-steel net sample taken 2 m from the precipitation tank. Shield effects by various structures within the JCO facilities were evaluated by comparing the present results with a previous calculation using two-dimensional models which suppose a point source of the fission spectrum in the air above the ground without any shield structures. The shield effect by the precipitation tank, itself, was obtained to be a factor of 3. The shield factor by the conversion building varied between 1.1 and 2, depending on the direction from the building. The shield effect by the surrounding buildings within the JCO territory was between I and 5, also depending on the direction.

The Jovian electron spectrum and synchrotron radiation at 375 cm

NASA Technical Reports Server (NTRS)

Birmingham, T. J.

1975-01-01

The synchrotron radiation expected at Earth from the region L=2.9-5 R sub J of Jupiter's magnetosphere is calculated using the Pioneer 10 electron model. The result is approximately 21 flux units (f.u.). This value is to be compared with 6.0 + or - 0.7 f.u., the flux density of synchrotron radiation measured from Jupiter's entire magnetosphere in ground-based radio observations. Most of the radiation at 375 cm is emitted by electrons in the 1 to 10 MeV range. If the electron model used for calculations is cut off below 10 MeV, the calculated flux is reduced to approximately 4 f.u., a level compatible with the radio observations.

Pressure calculation in hybrid particle-field simulations

NASA Astrophysics Data System (ADS)

Milano, Giuseppe; Kawakatsu, Toshihiro

2010-12-01

In the framework of a recently developed scheme for a hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models (molecular dynamics) are combined [J. Chem. Phys. 130, 214106 (2009)], we developed a general formulation for the calculation of instantaneous pressure and stress tensor. The expressions have been derived from statistical mechanical definition of the pressure starting from the expression for the free energy functional in the SCF theory. An implementation of the derived formulation suitable for hybrid particle-field molecular dynamics-self-consistent field simulations is described. A series of test simulations on model systems are reported comparing the calculated pressure with those obtained from standard molecular dynamics simulations based on pair potentials.

The relationship between plate velocity and trench viscosity in Newtonian and power-law subduction calculations

NASA Technical Reports Server (NTRS)

King, Scott D.; Hager, Bradford H.

1990-01-01

The relationship between oceanic trench viscosity and oceanic plate velocity is studied using a Newtonian rheology by varying the viscosity at the trench. The plate velocity is a function of the trench viscosity for fixed Rayleigh number and plate/slab viscosity. Slab velocities for non-Newtonian rheology calculations are significantly different from slab velocities from Newtonian rheology calculations at the same effective Rayleigh number. Both models give reasonable strain rates for the slab when compared with estimates of seismic strain rate. Non-Newtonian rheology eliminates the need for imposed weak zones and provides a self-consistent fluid dynamical mechanism for subduction in numerical convection models.

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.

A flexible Monte Carlo tool for patient or phantom specific calculations: comparison with preliminary validation measurements

NASA Astrophysics Data System (ADS)

Davidson, S.; Cui, J.; Followill, D.; Ibbott, G.; Deasy, J.

2008-02-01

The Dose Planning Method (DPM) is one of several 'fast' Monte Carlo (MC) computer codes designed to produce an accurate dose calculation for advanced clinical applications. We have developed a flexible machine modeling process and validation tests for open-field and IMRT calculations. To complement the DPM code, a practical and versatile source model has been developed, whose parameters are derived from a standard set of planning system commissioning measurements. The primary photon spectrum and the spectrum resulting from the flattening filter are modeled by a Fatigue function, cut-off by a multiplying Fermi function, which effectively regularizes the difficult energy spectrum determination process. Commonly-used functions are applied to represent the off-axis softening, increasing primary fluence with increasing angle ('the horn effect'), and electron contamination. The patient dependent aspect of the MC dose calculation utilizes the multi-leaf collimator (MLC) leaf sequence file exported from the treatment planning system DICOM output, coupled with the source model, to derive the particle transport. This model has been commissioned for Varian 2100C 6 MV and 18 MV photon beams using percent depth dose, dose profiles, and output factors. A 3-D conformal plan and an IMRT plan delivered to an anthropomorphic thorax phantom were used to benchmark the model. The calculated results were compared to Pinnacle v7.6c results and measurements made using radiochromic film and thermoluminescent detectors (TLD).

A comparison of three radiation models for the calculation of nozzle arcs

NASA Astrophysics Data System (ADS)

Dixon, C. M.; Yan, J. D.; Fang, M. T. C.

2004-12-01

Three radiation models, the semi-empirical model based on net emission coefficients (Zhang et al 1987 J. Phys. D: Appl. Phys. 20 386-79), the five-band P1 model (Eby et al 1998 J. Phys. D: Appl. Phys. 31 1578-88), and the method of partial characteristics (Aubrecht and Lowke 1994 J. Phys. D: Appl.Phys. 27 2066-73, Sevast'yanenko 1979 J. Eng. Phys. 36 138-48), are used to calculate the radiation transfer in an SF6 nozzle arc. The temperature distributions computed by the three models are compared with the measurements of Leseberg and Pietsch (1981 Proc. 4th Int. Symp. on Switching Arc Phenomena (Lodz, Poland) pp 236-40) and Leseberg (1982 PhD Thesis RWTH Aachen, Germany). It has been found that all three models give similar distributions of radiation loss per unit time and volume. For arcs burning in axially dominated flow, such as arcs in nozzle flow, the semi-empirical model and the P1 model give accurate predictions when compared with experimental results. The prediction by the method of partial characteristics is poorest. The computational cost is the lowest for the semi-empirical model.

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

SU-E-T-467: Implementation of Monte Carlo Dose Calculation for a Multileaf Collimator Equipped Robotic Radiotherapy System

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

Li, JS; Fan, J; Ma, C-M

Purpose: To improve the treatment efficiency and capabilities for full-body treatment, a robotic radiosurgery system has equipped with a multileaf collimator (MLC) to extend its accuracy and precision to radiation therapy. To model the MLC and include it in the Monte Carlo patient dose calculation is the goal of this work. Methods: The radiation source and the MLC were carefully modeled to consider the effects of the source size, collimator scattering, leaf transmission and leaf end shape. A source model was built based on the output factors, percentage depth dose curves and lateral dose profiles measured in a water phantom.more » MLC leaf shape, leaf end design and leaf tilt for minimizing the interleaf leakage and their effects on beam fluence and energy spectrum were all considered in the calculation. Transmission/leakage was added to the fluence based on the transmission factors of the leaf and the leaf end. The transmitted photon energy was tuned to consider the beam hardening effects. The calculated results with the Monte Carlo implementation was compared with measurements in homogeneous water phantom and inhomogeneous phantoms with slab lung or bone material for 4 square fields and 9 irregularly shaped fields. Results: The calculated output factors are compared with the measured ones and the difference is within 1% for different field sizes. The calculated dose distributions in the phantoms show good agreement with measurements using diode detector and films. The dose difference is within 2% inside the field and the distance to agreement is within 2mm in the penumbra region. The gamma passing rate is more than 95% with 2%/2mm criteria for all the test cases. Conclusion: Implementation of Monte Carlo dose calculation for a MLC equipped robotic radiosurgery system is completed successfully. The accuracy of Monte Carlo dose calculation with MLC is clinically acceptable. This work was supported by Accuray Inc.« less

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

Jin, C.; Potts, I.; Reeks, M. W., E-mail: mike.reeks@ncl.ac.uk

We present a simple stochastic quadrant model for calculating the transport and deposition of heavy particles in a fully developed turbulent boundary layer based on the statistics of wall-normal fluid velocity fluctuations obtained from a fully developed channel flow. Individual particles are tracked through the boundary layer via their interactions with a succession of random eddies found in each of the quadrants of the fluid Reynolds shear stress domain in a homogeneous Markov chain process. In this way, we are able to account directly for the influence of ejection and sweeping events as others have done but without resorting tomore » the use of adjustable parameters. Deposition rate predictions for a wide range of heavy particles predicted by the model compare well with benchmark experimental measurements. In addition, deposition rates are compared with those obtained from continuous random walk models and Langevin equation based ejection and sweep models which noticeably give significantly lower deposition rates. Various statistics related to the particle near wall behavior are also presented. Finally, we consider the model limitations in using the model to calculate deposition in more complex flows where the near wall turbulence may be significantly different.« less

Low-energy proton induced M X-ray production cross sections for 70Yb, 81Tl and 82Pb

NASA Astrophysics Data System (ADS)

Shehla; Mandal, A.; Kumar, Ajay; Roy Chowdhury, M.; Puri, Sanjiv; Tribedi, L. C.

2018-07-01

The cross sections for production of Mk (k = Mξ, Mαβ, Mγ, Mm1) X-rays of 70Yb, 81Tl and 82Pb induced by 50-250 keV protons have been measured in the present work. The experimental cross sections have been compared with the earlier reported values and those calculated using the ionization cross sections based on the ECPSSR (Perturbed (P) stationary(S) state(S), incident ion energy (E) loss, Coulomb (C) deflection and relativistic (R) correction) model, the X-ray emission rates based on the Dirac-Fock model, the fluorescence and Coster-Kronig yields based on the Dirac-Hartree-Slater (DHS) model. In addition, the present measured proton induced X-ray production cross sections have also been compared with those calculated using the Dirac-Hartree-Slater (DHS) model based ionization cross sections and those based on the Plane wave Born Approximation (PWBA). The measured M X-ray production cross sections are, in general, found to be higher than the ECPSSR and DHS model based values and lower than the PWBA model based cross sections.

Sci—Fri PM: Dosimetry—06: Commissioning of a 3D patient specific QA system for hypofractionated prostate treatments

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

Rivest, R; Venkataraman, S; McCurdy, B

The objective of this work is to commission the 6MV-SRS beam model in COMPASS (v2.1, IBA-Dosimetry) and validate its use for patient specific QA of hypofractionated prostate treatments. The COMPASS system consists of a 2D ion chamber array (MatriXX{sup Evolution}), an independent gantry angle sensor and associated software. The system can either directly calculate or reconstruct (using measured detector responses) a 3D dose distribution on the patient CT dataset for plan verification. Beam models are developed and commissioned in the same manner as a beam model is commissioned in a standard treatment planning system. Model validation was initially performed bymore » comparing both COMPASS calculations and reconstructions to measured open field beam data. Next, 10 hypofractionated prostate RapidArc plans were delivered to both the COMPASS system and a phantom with ion chamber and film inserted. COMPASS dose distributions calculated and reconstructed on the phantom CT dataset were compared to the chamber and film measurements. The mean (± standard deviation) difference between COMPASS reconstructed dose and ion chamber measurement was 1.4 ± 1.0%. The maximum discrepancy was 2.6%. Corresponding values for COMPASS calculation were 0.9 ± 0.9% and 2.6%, respectively. The average gamma agreement index (3%/3mm) for COMPAS reconstruction and film was 96.7% and 95.3% when using 70% and 20% dose thresholds, respectively. The corresponding values for COMPASS calculation were 97.1% and 97.1%, respectively. Based on our results, COMPASS can be used for the patient specific QA of hypofractionated prostate treatments delivered with the 6MV-SRS beam.« less

Inelastic e+Mg collision data and its impact on modelling stellar and supernova spectra

NASA Astrophysics Data System (ADS)

Barklem, P. S.; Osorio, Y.; Fursa, D. V.; Bray, I.; Zatsarinny, O.; Bartschat, K.; Jerkstrand, A.

2017-09-01

Results of calculations for inelastic e+Mg effective collision strengths for the lowest 25 physical states of Mg I (up to 3s6p1P), and thus 300 transitions, from the convergent close-coupling (CCC) and the B-spline R-matrix (BSR) methods are presented. At temperatures of interest, 5000 K, the results of the two calculations differ on average by only 4%, with a scatter of 27%. As the methods are independent, this suggests that the calculations provide datasets for e+Mg collisions accurate to this level. Comparison with the commonly used dataset compiled by Mauas et al. (1988, ApJ, 330, 1008), covering 25 transitions among 12 states, suggests the Mauas et al. data are on average 57% too low, and with a very large scatter of a factor of 6.5. In particular the collision strength for the transition corresponding to the Mg I intercombination line at 457 nm is significantly underestimated by Mauas et al., which has consequences for models that employ this dataset. In giant stars the new data leads to a stronger line compared to previous non-LTE calculations, and thus a reduction in the non-LTE abundance correction by 0.1 dex ( 25%). A non-LTE calculation in a supernova ejecta model shows this line becomes significantly stronger, by a factor of around two, alleviating the discrepancy where the 457 nm line in typical models with Mg/O ratios close to solar tended to be too weak compared to observations. Full Tables 2 and 3 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/606/A11

Atoms in carbon cages as a source of interstellar diffuse lines

NASA Technical Reports Server (NTRS)

Ballester, J. L.; Antoniewicz, P. R.; Smoluchowski, R.

1990-01-01

A model to describe the resonance absorption lines of various atoms trapped in closed carbon cages is presented. These systems may be responsible for some of the as yet unexplained diffuse interstellar bands. Model potentials for possible atom-C60 systems are obtained and used to calculate the resonance lines. The trapped atoms considered are O, N, Si, Mg, Al, Na, and S, and in all cases the resonance lines are shifted toward the red as compared to the isolated atoms. The calculated wavelengths are compared to the range of wavelengths observed for the diffuse interstellar bands, and good agreement is found for Mg and Si resonance lines. Other lines may be caused by other than resonance transitions or by trapped molecules. The oscillator strengths and the abundances are evaluated and compared with observation. Mechanisms to explain the observed band width of the lines and the existence of certain correlated pairs of lines are discussed.

High-mass X-ray binary populations. 1: Galactic modeling

NASA Technical Reports Server (NTRS)

Dalton, William W.; Sarazin, Craig L.

1995-01-01

Modern stellar evolutionary tracks are used to calculate the evolution of a very large number of massive binary star systems (M(sub tot) greater than or = 15 solar mass) which cover a wide range of total masses, mass ratios, and starting separations. Each binary is evolved accounting for mass and angular momentum loss through the supernova of the primary to the X-ray binary phase. Using the observed rate of star formation in our Galaxy and the properties of massive binaries, we calculate the expected high-mass X-ray binary (HMXRB) population in the Galaxy. We test various massive binary evolutionary scenarios by comparing the resulting HMXRB predictions with the X-ray observations. A major goal of this study is the determination of the fraction of matter lost from the system during the Roche lobe overflow phase. Curiously, we find that the total numbers of observable HMXRBs are nearly independent of this assumed mass-loss fraction, with any of the values tested here giving acceptable agreement between predicted and observed numbers. However, comparison of the period distribution of our HMXRB models with the observed period distribution does reveal a distinction among the various models. As a result of this comparison, we conclude that approximately 70% of the overflow matter is lost from a massive binary system during mass transfer in the Roche lobe overflow phase. We compare models constructed assuming that all X-ray emission is due to accretion onto the compact object from the donor star's wind with models that incorporate a simplified disk accretion scheme. By comparing the results of these models with observations, we conclude that the formation of disks in HMXRBs must be relatively common. We also calculate the rate of formation of double degenerate binaries, high velocity detached compact objects, and Thorne-Zytkow objects.

A comparison between the multimedia fate and exposure models CalTOX and uniform system for evaluation of substances adapted for life-cycle assessment based on the population intake fraction of toxic pollutants.

PubMed

Huijbregts, Mark A J; Geelen, Loes M J; Hertwich, Edgar G; McKone, Thomas E; van de Meent, Dik

2005-02-01

In life-cycle assessment (LCA) and comparative risk assessment, potential human exposure to toxic pollutants can be expressed as the population intake fraction (iF), which represents the fraction of the quantity emitted that enters the human population. To assess the influence of model differences in the calculation of the population iF ingestion and inhalation iFs of 365 substances emitted to air, freshwater, and soil were calculated with two commonly applied multimedia fate and exposure models, CalTOX and the uniform system for evaluation of substances adapted for life-cycle assessment (USES-LCA). The model comparison showed that differences in the iFs due to model choices were the lowest after emission to air and the highest after emission to soil. Inhalation iFs were more sensitive to model differences compared to ingestion iFs. The choice for a continental seawater compartment, vertical stratification of the soil compartment, rain and no-rain scenarios, and drinking water purification mainly clarify the relevant model differences found in population iFs. Furthermore, pH correction of chemical properties and aerosol-associated deposition on plants appeared to be important for dissociative organics and metals emitted to air, respectively. Finally, it was found that quantitative structure-activity relationship estimates for superhydrophobics may introduce considerable uncertainty in the calculation of population intake fractions.

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.

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.

Mesh-free distributed point source method for modeling viscous fluid motion between disks vibrating at ultrasonic frequency.

PubMed

Wada, Yuji; Kundu, Tribikram; Nakamura, Kentaro

2014-08-01

The distributed point source method (DPSM) is extended to model wave propagation in viscous fluids. Appropriate estimation on attenuation and boundary layer formation due to fluid viscosity is necessary for the ultrasonic devices used for acoustic streaming or ultrasonic levitation. The equations for DPSM modeling in viscous fluids are derived in this paper by decomposing the linearized viscous fluid equations into two components-dilatational and rotational components. By considering complex P- and S-wave numbers, the acoustic fields in viscous fluids can be calculated following similar calculation steps that are used for wave propagation modeling in solids. From the calculations reported the precision of DPSM is found comparable to that of the finite element method (FEM) for a fundamental ultrasonic field problem. The particle velocity parallel to the two bounding surfaces of the viscous fluid layer between two rigid plates (one in motion and one stationary) is calculated. The finite element results agree well with the DPSM results that were generated faster than the transient FEM results.

Steady-state balance model to calculate the indoor climate of livestock buildings, demonstrated for finishing pigs

NASA Astrophysics Data System (ADS)

Schauberger, G.; Piringer, M.; Petz, E.

The indoor climate of livestock buildings is of importance for the well-being and health of animals and their production performance (daily weight gain, milk yield etc). By using a steady-state model for the sensible and latent heat fluxes and the CO2 and odour mass flows, the indoor climate of mechanically ventilated livestock buildings can be calculated. These equations depend on the livestock (number of animals and how they are kept), the insulation of the building and the characteristics of the ventilation system (ventilation rate). Since the model can only be applied to animal houses where the ventilation systems are mechanically controlled (this is the case for a majority of finishing pig units), the calculations were done for an example of a finishing pig unit with 1000 animal places. The model presented used 30 min values of the outdoor parameters temperature and humidity, collected over a 2-year period, as input. The projected environment inside the livestock building was compared with recommended values. The duration of condensation on the inside surfaces was also calculated.

Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding.

PubMed

Goldman, Nir; Aradi, Bálint; Lindsey, Rebecca K; Fried, Laurence E

2018-05-08

We detail the creation of a multicenter density functional tight binding (DFTB) model for hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters and a repulsive energy based on the Chebyshev Interaction Model for Efficient Simulation (ChIMES), where two- and three-center atomic interactions are represented by linear combinations of Chebyshev polynomials. We find that our DFTB/ChIMES model yields a total electron density of states for bulk δ-Pu that compares well to that from Density Functional Theory, as well as to a grid of energy calculations representing approximate H 2 dissociation paths on the δ-Pu (100) surface. We then perform molecular dynamics simulations and minimum energy pathway calculations to determine the energetics of surface dissociation and subsurface diffusion on the (100) and (111) surfaces. Our approach allows for the efficient creation of multicenter repulsive energies with a relatively small investment in initial DFT calculations. Our efforts are particularly pertinent to studies that rely on quantum calculations for interpretation and validation, such as experimental determination of chemical reactivity both on surfaces and in condensed phases.

SU-E-T-110: Development of An Independent, Monte Carlo, Dose Calculation, Quality Assurance Tool for Clinical Trials

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

Faught, A; University of Texas Health Science Center Houston, Graduate School of Biomedical Sciences, Houston, TX; Davidson, S

2014-06-01

Purpose: To develop a comprehensive end-to-end test for Varian's TrueBeam linear accelerator for head and neck IMRT using a custom phantom designed to utilize multiple dosimetry devices. Purpose: To commission a multiple-source Monte Carlo model of Elekta linear accelerator beams of nominal energies 6MV and 10MV. Methods: A three source, Monte Carlo model of Elekta 6 and 10MV therapeutic x-ray beams was developed. Energy spectra of two photon sources corresponding to primary photons created in the target and scattered photons originating in the linear accelerator head were determined by an optimization process that fit the relative fluence of 0.25 MeVmore » energy bins to the product of Fatigue-Life and Fermi functions to match calculated percent depth dose (PDD) data with that measured in a water tank for a 10x10cm2 field. Off-axis effects were modeled by a 3rd degree polynomial used to describe the off-axis half-value layer as a function of off-axis angle and fitting the off-axis fluence to a piecewise linear function to match calculated dose profiles with measured dose profiles for a 40×40cm2 field. The model was validated by comparing calculated PDDs and dose profiles for field sizes ranging from 3×3cm2 to 30×30cm2 to those obtained from measurements. A benchmarking study compared calculated data to measurements for IMRT plans delivered to anthropomorphic phantoms. Results: Along the central axis of the beam 99.6% and 99.7% of all data passed the 2%/2mm gamma criterion for 6 and 10MV models, respectively. Dose profiles at depths of dmax, through 25cm agreed with measured data for 99.4% and 99.6% of data tested for 6 and 10MV models, respectively. A comparison of calculated dose to film measurement in a head and neck phantom showed an average of 85.3% and 90.5% of pixels passing a 3%/2mm gamma criterion for 6 and 10MV models respectively. Conclusion: A Monte Carlo multiple-source model for Elekta 6 and 10MV therapeutic x-ray beams has been developed as a quality assurance tool for clinical trials.« less

The Swedish radiological environmental protection regulations applied in a review of a license application for a geological repository for spent nuclear fuel.

PubMed

Andersson, Pål; Stark, Karolina; Xu, Shulan; Nordén, Maria; Dverstorp, Björn

2017-11-01

For the first time, a system for specific consideration of radiological environmental protection has been applied in a major license application in Sweden. In 2011 the Swedish Nuclear Fuel & Waste Management Co. (SKB) submitted a license application for construction of a geological repository for spent nuclear fuel at the Forsmark site. The license application is supported by a post-closure safety assessment, which in accordance with regulatory requirements includes an assessment of environmental consequences. SKB's environmental risk assessment uses the freely available ERICA Tool. Environmental media activity concentrations needed as input to the tool are calculated by means of complex biosphere modelling based on site-specific information gathered from site investigations, as well as from supporting modelling studies and projections of future biosphere conditions in response to climate change and land rise due to glacial rebound. SKB's application is currently being reviewed by the Swedish Radiation Safety Authority (SSM). In addition to a traditional document review with an aim to determine whether SKB's models are relevant, correctly implemented and adequately parametrized, SSM has performed independent modelling in order to gain confidence in the robustness of SKB's assessment. Thus, SSM has used alternative stylized reference biosphere models to calculate environmental activity concentrations for use in subsequent exposure calculations. Secondly, an alternative dose model (RESRAD-BIOTA) is used to calculate doses to biota that are compared with SKB's calculations with the ERICA tool. SSM's experience from this review is that existing tools for environmental dose assessment are possible to use in order to show compliance with Swedish legislation. However, care is needed when site representative species are assessed with the aim to contrast them to generic reference organism. The alternative modelling of environmental concentrations resulted in much lower concentrations compared to SKB's results. However, SSM judges that SKB's in this part conservative approach is relevant for a screening assessment. SSM also concludes that there are big differences in dose rates calculated to different organisms depending on which tool that is used, although not systematically higher for either of them. Finally, independent regulatory modelling has proven valuable for SSM's review in gaining understanding and confidence in SKB's assessment presented in the license application. Copyright © 2017 Elsevier Ltd. All rights reserved.

Nonlinear Model Reduction in Power Systems by Balancing of Empirical Controllability and Observability Covariances

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

Qi, Junjian; Wang, Jianhui; Liu, Hui

Abstract: In this paper, nonlinear model reduction for power systems is performed by the balancing of empirical controllability and observability covariances that are calculated around the operating region. Unlike existing model reduction methods, the external system does not need to be linearized but is directly dealt with as a nonlinear system. A transformation is found to balance the controllability and observability covariances in order to determine which states have the greatest contribution to the input-output behavior. The original system model is then reduced by Galerkin projection based on this transformation. The proposed method is tested and validated on a systemmore » comprised of a 16-machine 68-bus system and an IEEE 50-machine 145-bus system. The results show that by using the proposed model reduction the calculation efficiency can be greatly improved; at the same time, the obtained state trajectories are close to those for directly simulating the whole system or partitioning the system while not performing reduction. Compared with the balanced truncation method based on a linearized model, the proposed nonlinear model reduction method can guarantee higher accuracy and similar calculation efficiency. It is shown that the proposed method is not sensitive to the choice of the matrices for calculating the empirical covariances.« less

Experimental verification and comparison of the rubber V- belt continuously variable transmission models

NASA Astrophysics Data System (ADS)

Grzegożek, W.; Dobaj, K.; Kot, A.

2016-09-01

The paper includes the analysis of the rubber V-belt cooperation with the CVT transmission pulleys. The analysis of the forces and torques acting in the CVT transmission was conducted basing on calculated characteristics of the centrifugal regulator and the torque regulator. The accurate estimation of the regulator surface curvature allowed for calculation of the relation between the driving wheel axial force, the engine rotational speed and the gear ratio of the CVT transmission. Simplified analytical models of the rubber V-belt- pulley cooperation are based on three basic approaches. The Dittrich model assumes two contact regions on the driven and driving wheel. The Kim-Kim model considers, in addition to the previous model, also the radial friction. The radial friction results in the lack of the developed friction area on the driving pulley. The third approach, formulated in the Cammalleri model, assumes variable sliding angle along the wrap arch and describes it as a result the belt longitudinal and cross flexibility. Theoretical torque on the driven and driving wheel was calculated on the basis of the known regulators characteristics. The calculated torque was compared to the measured loading torque. The best accordance, referring to the centrifugal regulator range of work, was obtained for the Kim-Kim model.

On the Higgs-like boson in the minimal supersymmetric 3-3-1 model

NASA Astrophysics Data System (ADS)

Ferreira, J. G.; Pires, C. A. de S.; da Silva, P. S. Rodrigues; Siqueira, Clarissa

2018-03-01

It is imperative that any proposal of new physics beyond the standard model possesses a Higgs-like boson with 125 GeV of mass and couplings with the standard particles that recover the branching ratios and signal strengths as measured by CMS and ATLAS. We address this issue within the supersymmetric version of the minimal 3-3-1 model. For this we develop the Higgs potential with focus on the lightest Higgs provided by the model. Our proposal is to verify if it recovers the properties of the Standard Model Higgs. With respect to its mass, we calculate it up to one loop level by taking into account all contributions provided by the model. In regard to its couplings, we restrict our investigation to couplings of the Higgs-like boson with the standard particles, only. We then calculate the dominant branching ratios and the respective signal strengths and confront our results with the recent measurements of CMS and ATLAS. As distinctive aspects, we remark that our Higgs-like boson intermediates flavor changing neutral processes and has as signature the decay t → h+c. We calculate its branching ratio and compare it with current bounds. We also show that the Higgs potential of the model is stable for the region of parameter space employed in our calculations.

Evaluation of material heterogeneity dosimetric effects using radiochromic film for COMS eye plaques loaded with {sup 125}I seeds (model I25.S16)

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

Acar, Hilal; Chiu-Tsao, Sou-Tung; Oezbay, Ismail

Purpose: (1) To measure absolute dose distributions in eye phantom for COMS eye plaques with {sup 125}I seeds (model I25.S16) using radiochromic EBT film dosimetry. (2) To determine the dose correction function for calculations involving the TG-43 formalism to account for the presence of the COMS eye plaque using Monte Carlo (MC) method specific to this seed model. (3) To test the heterogeneous dose calculation accuracy of the new version of Plaque Simulator (v5.3.9) against the EBT film data for this seed model. Methods: Using EBT film, absolute doses were measured for {sup 125}I seeds (model I25.S16) in COMS eyemore » plaques (1) along the plaque's central axis for (a) uniformly loaded plaques (14-20 mm in diameter) and (b) a 20 mm plaque with single seed, and (2) in off-axis direction at depths of 5 and 12 mm for all four plaque sizes. The EBT film calibration was performed at {sup 125}I photon energy. MC calculations using MCNP5 code for a single seed at the center of a 20 mm plaque in homogeneous water and polystyrene medium were performed. The heterogeneity dose correction function was determined from the MC calculations. These function values at various depths were entered into PS software (v5.3.9) to calculate the heterogeneous dose distributions for the uniformly loaded plaques (of all four sizes). The dose distributions with homogeneous water assumptions were also calculated using PS for comparison. The EBT film measured absolute dose rate values (film) were compared with those calculated using PS with homogeneous assumption (PS Homo) and heterogeneity correction (PS Hetero). The values of dose ratio (film/PS Homo) and (film/PS Hetero) were obtained. Results: The central axis depth dose rate values for a single seed in 20 mm plaque measured using EBT film and calculated with MCNP5 code (both in ploystyrene phantom) were compared, and agreement within 9% was found. The dose ratio (film/PS Homo) values were substantially lower than unity (mostly between 0.8 and 0.9) for all four plaque sizes, indicating dose reduction by COMS plaque compared with homogeneous assumption. The dose ratio (film/PS Hetero) values were close to unity, indicating the PS Hetero calculations agree with those from the film study. Conclusions: Substantial heterogeneity effect on the {sup 125}I dose distributions in an eye phantom for COMS plaques was verified using radiochromic EBT film dosimetry. The calculated doses for uniformly loaded plaques using PS with heterogeneity correction option enabled were corroborated by the EBT film measurement data. Radiochromic EBT film dosimetry is feasible in measuring absolute dose distributions in eye phantom for COMS eye plaques loaded with single or multiple {sup 125}I seeds. Plaque Simulator is a viable tool for the calculation of dose distributions if one understands its limitations and uses the proper heterogeneity correction feature.« less

Quantification of Stokes Drift as a Mechanism for Surface Oil Advection in the DWH Oil Spill

NASA Astrophysics Data System (ADS)

Clark, M.

2013-12-01

Stokes drift has previously been qualitatively shown to be a factor in ocean surface particle transport, but has never been comprehensively quantified. In addition, most operational ocean particle advection models used during the Deepwater Horizon oil spill do not explicitly account for Stokes drift, instead using a simple parameterization based on wind drift (or ignoring it completely). This research works to quantify Stokes drift via direct calculation, with a focus on shallow water, where Stokes drift is more likely to have a relatively large impact compared to other transport processes such as ocean currents. For this study, WaveWatch III modeled waves in the Gulf of Mexico are used, from which Stokes drift is calculated using the peak wave period and significant wave height outputs. Trajectories are also calculated to examine the role Stokes drift plays in bringing surface particles (and specifically surface oil slicks) onshore. The impact of Stokes drift is compared to transport by currents and traditional estimates of wind drift.

Development and validation of a FIA/UV-vis method for pK(a) determination of oxime based acetylcholinesterase reactivators.

PubMed

Musil, Karel; Florianova, Veronika; Bucek, Pavel; Dohnal, Vlastimil; Kuca, Kamil; Musilek, Kamil

2016-01-05

Acetylcholinesterase reactivators (oximes) are compounds used for antidotal treatment in case of organophosphorus poisoning. The dissociation constants (pK(a1)) of ten standard or promising acetylcholinesterase reactivators were determined by ultraviolet absorption spectrometry. Two methods of spectra measurement (UV-vis spectrometry, FIA/UV-vis) were applied and compared. The soft and hard models for calculation of pK(a1) values were performed. The pK(a1) values were recommended in the range 7.00-8.35, where at least 10% of oximate anion is available for organophosphate reactivation. All tested oximes were found to have pK(a1) in this range. The FIA/UV-vis method provided rapid sample throughput, low sample consumption, high sensitivity and precision compared to standard UV-vis method. The hard calculation model was proposed as more accurate for pK(a1) calculation. Copyright © 2015 Elsevier B.V. All rights reserved.

Detonation Performance Analyses for Recent Energetic Molecules

NASA Astrophysics Data System (ADS)

Stiel, Leonard; Samuels, Philip; Spangler, Kimberly; Iwaniuk, Daniel; Cornell, Rodger; Baker, Ernest

2017-06-01

Detonation performance analyses were conducted for a number of evolving and potential high explosive materials. The calculations were completed for theoretical maximum densities of the explosives using the Jaguar thermo-chemical equation of state computer programs for performance evaluations and JWL/JWLB equations of state parameterizations. A number of recently synthesized materials were investigated for performance characterizations and comparisons to existing explosives, including TNT, RDX, HMX, and Cl-20. The analytic cylinder model was utilized to establish cylinder and Gurney velocities as functions of the radial expansions of the cylinder for each explosive. The densities and heats of formulation utilized in the calculations are primarily experimental values from Picatinny Arsenal and other sources. Several of the new materials considered were predicted to have enhanced detonation characteristics compared to conventional explosives. In order to confirm the accuracy of the Jaguar and analytic cylinder model results, available experimental detonation and Gurney velocities for representative energetic molecules and their formulations were compared with the corresponding calculated values. Close agreement was obtained with most of the data. Presently at NATO.

Transport modeling of L- and H-mode discharges with LHCD on EAST

NASA Astrophysics Data System (ADS)

Li, M. H.; Ding, B. J.; Imbeaux, F.; Decker, J.; Zhang, X. J.; Kong, E. H.; Zhang, L.; Wei, W.; Shan, J. F.; Liu, F. K.; Wang, M.; Xu, H. D.; Yang, Y.; Peysson, Y.; Basiuk, V.; Artaud, J.-F.; Yuynh, P.; Wan, B. N.

2013-04-01

High-confinement (H-mode) discharges with lower hybrid current drive (LHCD) as the only heating source are obtained on EAST. In this paper, an empirical transport model of mixed Bohm/gyro-Bohm for electron and ion heat transport was first calibrated against a database of 3 L-mode shots on EAST. The electron and ion temperature profiles are well reproduced in the predictive modeling with the calibrated model coupled to the suite of codes CRONOS. CRONOS calculations with experimental profiles are also performed for electron power balance analysis. In addition, the time evolutions of LHCD are calculated by the C3PO/LUKE code involving current diffusion, and the results are compared with experimental observations.

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.

Ab initio state-specific N2 + O dissociation and exchange modeling for molecular simulations

NASA Astrophysics Data System (ADS)

Luo, Han; Kulakhmetov, Marat; Alexeenko, Alina

2017-02-01

Quasi-classical trajectory (QCT) calculations are used in this work to calculate state-specific N2(X1Σ ) +O(3P ) →2 N(4S ) +O(3P ) dissociation and N2(X1Σ ) +O(3P ) →NO(X2Π ) +N(4S ) exchange cross sections and rates based on the 13A″ and 13A' ab initio potential energy surface by Gamallo et al. [J. Chem. Phys. 119, 2545-2556 (2003)]. The calculations consider translational energies up to 23 eV and temperatures between 1000 K and 20 000 K. Vibrational favoring is observed for dissociation reaction at the whole range of collision energies and for exchange reaction around the dissociation limit. For the same collision energy, cross sections for v = 30 are 4 to 6 times larger than those for the ground state. The exchange reaction has an effective activation energy that is dependent on the initial rovibrational level, which is different from dissociation reaction. In addition, the exchange cross sections have a maximum when the total collision energy (TCE) approaches dissociation energy. The calculations are used to generate compact QCT-derived state-specific dissociation (QCT-SSD) and QCT-derived state-specific exchange (QCT-SSE) models, which describe over 1 × 106 cross sections with about 150 model parameters. The models can be used directly within direct simulation Monte Carlo and computational fluid dynamics simulations. Rate constants predicted by the new models are compared to the experimental measurements, direct QCT calculations and predictions by other models that include: TCE model, Bose-Candler QCT-based exchange model, Macheret-Fridman dissociation model, Macheret's exchange model, and Park's two-temperature model. The new models match QCT-calculated and experimental rates within 30% under nonequilibrium conditions while other models under predict by over an order of magnitude under vibrationally-cold conditions.

Predictive accuracy of a model of volatile anesthetic uptake.

PubMed

Kennedy, R Ross; French, Richard A; Spencer, Christopher

2002-12-01

A computer program that models anesthetic uptake and distribution has been in use in our department for 20 yr as a teaching tool. New anesthesia machines that electronically measure fresh gas flow rates and vaporizer settings allowed us to assess the performance of this model during clinical anesthesia. Gas flow, vaporizer settings, and end-tidal concentrations were collected from the anesthesia machine (Datex S/5 ADU) at 10-s intervals during 30 elective anesthetics. These were entered into the uptake model. Expired anesthetic vapor concentrations were calculated and compared with actual values as measured by the patient monitor (Datex AS/3). Sevoflurane was used in 16 patients and isoflurane in 14 patients. For all patients, the median performance error was -0.24%, the median absolute performance error was 13.7%, divergence was 2.3%/h, and wobble was 3.1%. There was no significant difference between sevoflurane and isoflurane. This model predicted expired concentrations well in these patients. These results are similar to those seen when comparing calculated and actual propofol concentrations in propofol infusion systems and meet published guidelines for the accuracy of models used in target-controlled anesthesia systems. This model may be useful for predicting responses to changes in fresh gas and vapor settings. We compared measured inhaled anesthetic concentrations with those predicted by a model. The method used for comparison has been used to study models of propofol administration. Our model predicts expired isoflurane and sevoflurane concentrations at least as well as common propofol models predict arterial propofol concentrations.

Exposure to traffic pollution: comparison between measurements and a model.

PubMed

Alili, F; Momas, I; Callais, F; Le Moullec, Y; Sacre, C; Chiron, M; Flori, J P

2001-01-01

French researchers from the Building Scientific and Technical Center have produced a traffic-exposure index. To achieve this, they used an air pollution dispersion model that enabled them to calculate automobile pollutant concentrations in front of subjects' residences and places of work. Researchers used this model, which was tested at 27 Paris canyon street sites, and compared nitrogen oxides measurements obtained with passive samplers during a 6-wk period and calculations derived from the model. There was a highly significant correlation (r = .83) between the 2 series of values; their mean concentrations were not significantly different. The results suggested that the aforementioned model could be a useful epidemiological tool for the classification of city dwellers by present-or even cumulative exposure to automobile air pollution.

Transcranial magnetic stimulation of mouse brain using high-resolution anatomical models

NASA Astrophysics Data System (ADS)

Crowther, L. J.; Hadimani, R. L.; Kanthasamy, A. G.; Jiles, D. C.

2014-05-01

Transcranial magnetic stimulation (TMS) offers the possibility of non-invasive treatment of brain disorders in humans. Studies on animals can allow rapid progress of the research including exploring a variety of different treatment conditions. Numerical calculations using animal models are needed to help design suitable TMS coils for use in animal experiments, in particular, to estimate the electric field induced in animal brains. In this paper, we have implemented a high-resolution anatomical MRI-derived mouse model consisting of 50 tissue types to accurately calculate induced electric field in the mouse brain. Magnetic field measurements have been performed on the surface of the coil and compared with the calculations in order to validate the calculated magnetic and induced electric fields in the brain. Results show how the induced electric field is distributed in a mouse brain and allow investigation of how this could be improved for TMS studies using mice. The findings have important implications in further preclinical development of TMS for treatment of human diseases.

Calculation of Debye-Scherrer diffraction patterns from highly stressed polycrystalline materials

DOE PAGES

MacDonald, M. J.; Vorberger, J.; Gamboa, E. J.; ...

2016-06-07

Calculations of Debye-Scherrer diffraction patterns from polycrystalline materials have typically been done in the limit of small deviatoric stresses. Although these methods are well suited for experiments conducted near hydrostatic conditions, more robust models are required to diagnose the large strain anisotropies present in dynamic compression experiments. A method to predict Debye-Scherrer diffraction patterns for arbitrary strains has been presented in the Voigt (iso-strain) limit. Here, we present a method to calculate Debye-Scherrer diffraction patterns from highly stressed polycrystalline samples in the Reuss (iso-stress) limit. This analysis uses elastic constants to calculate lattice strains for all initial crystallite orientations, enablingmore » elastic anisotropy and sample texture effects to be modeled directly. Furthermore, the effects of probing geometry, deviatoric stresses, and sample texture are demonstrated and compared to Voigt limit predictions. An example of shock-compressed polycrystalline diamond is presented to illustrate how this model can be applied and demonstrates the importance of including material strength when interpreting diffraction in dynamic compression experiments.« less

Substructure Versus Property-Level Dispersed Modes Calculation

NASA Technical Reports Server (NTRS)

Stewart, Eric C.; Peck, Jeff A.; Bush, T. Jason; Fulcher, Clay W.

2016-01-01

This paper calculates the effect of perturbed finite element mass and stiffness values on the eigenvectors and eigenvalues of the finite element model. The structure is perturbed in two ways: at the "subelement" level and at the material property level. In the subelement eigenvalue uncertainty analysis the mass and stiffness of each subelement is perturbed by a factor before being assembled into the global matrices. In the property-level eigenvalue uncertainty analysis all material density and stiffness parameters of the structure are perturbed modified prior to the eigenvalue analysis. The eigenvalue and eigenvector dispersions of each analysis (subelement and property-level) are also calculated using an analytical sensitivity approximation. Two structural models are used to compare these methods: a cantilevered beam model, and a model of the Space Launch System. For each structural model it is shown how well the analytical sensitivity modes approximate the exact modes when the uncertainties are applied at the subelement level and at the property level.

Ab initio quantum mechanical calculation of the reaction probability for the Cl-+PH2Cl→ClPH2+Cl- reaction

NASA Astrophysics Data System (ADS)

Farahani, Pooria; Lundberg, Marcus; Karlsson, Hans O.

2013-11-01

The SN2 substitution reactions at phosphorus play a key role in organic and biological processes. Quantum molecular dynamics simulations have been performed to study the prototype reaction Cl-+PH2Cl→ClPH2+Cl-, using one and two-dimensional models. A potential energy surface, showing an energy well for a transition complex, was generated using ab initio electronic structure calculations. The one-dimensional model is essentially reflection free, whereas the more realistic two-dimensional model displays involved resonance structures in the reaction probability. The reaction rate is almost two orders of magnitude smaller for the two-dimensional compared to the one-dimensional model. Energetic errors in the potential energy surface is estimated to affect the rate by only a factor of two. This shows that for these types of reactions it is more important to increase the dimensionality of the modeling than to increase the accuracy of the electronic structure calculation.

Controlling sign problems in spin models using tensor renormalization

NASA Astrophysics Data System (ADS)

Denbleyker, Alan; Liu, Yuzhi; Meurice, Y.; Qin, M. P.; Xiang, T.; Xie, Z. Y.; Yu, J. F.; Zou, Haiyuan

2014-01-01

We consider the sign problem for classical spin models at complex β =1/g02 on L ×L lattices. We show that the tensor renormalization group method allows reliable calculations for larger Imβ than the reweighting Monte Carlo method. For the Ising model with complex β we compare our results with the exact Onsager-Kaufman solution at finite volume. The Fisher zeros can be determined precisely with the tensor renormalization group method. We check the convergence of the tensor renormalization group method for the O(2) model on L×L lattices when the number of states Ds increases. We show that the finite size scaling of the calculated Fisher zeros agrees very well with the Kosterlitz-Thouless transition assumption and predict the locations for larger volume. The location of these zeros agree with Monte Carlo reweighting calculation for small volume. The application of the method for the O(2) model with a chemical potential is briefly discussed.

Propagation of electromagnetic waves in a turbulent medium

NASA Technical Reports Server (NTRS)

Canuto, V. M.; Hartke, G. J.

1986-01-01

Theoretical modeling of the wealth of experimental data on propagation of electromagnetic radiation through turbulent media has centered on the use of the Heisenberg-Kolmogorov (HK) model, which is, however, valid only for medium to small sized eddies. Ad hoc modifications of the HK model to encompass the large-scale region of the eddy spectrum have been widely used, but a sound physical basis has been lacking. A model for large-scale turbulence that was recently proposed is applied to the above problem. The spectral density of the temperature field is derived and used to calculate the structure function of the index of refraction N. The result is compared with available data, yielding a reasonably good fit. The variance of N is also in accord with the data. The model is also applied to propagation effects. The phase structure function, covariance of the log amplitude, and variance of the log intensity are calculated. The calculated phase structure function is in excellent agreement with available data.

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

Paleotemperature reconstruction from mammalian phosphate δ18O records - an alternative view on data processing

NASA Astrophysics Data System (ADS)

Skrzypek, Grzegorz; Sadler, Rohan; Wiśniewski, Andrzej

2017-04-01

The stable oxygen isotope composition of phosphates (δ18O) extracted from mammalian bone and teeth material is commonly used as a proxy for paleotemperature. Historically, several different analytical and statistical procedures for determining air paleotemperatures from the measured δ18O of phosphates have been applied. This inconsistency in both stable isotope data processing and the application of statistical procedures has led to large and unwanted differences between calculated results. This study presents the uncertainty associated with two of the most commonly used regression methods: least squares inverted fit and transposed fit. We assessed the performance of these methods by designing and applying calculation experiments to multiple real-life data sets, calculating in reverse temperatures, and comparing them with true recorded values. Our calculations clearly show that the mean absolute errors are always substantially higher for the inverted fit (a causal model), with the transposed fit (a predictive model) returning mean values closer to the measured values (Skrzypek et al. 2015). The predictive models always performed better than causal models, with 12-65% lower mean absolute errors. Moreover, the least-squares regression (LSM) model is more appropriate than Reduced Major Axis (RMA) regression for calculating the environmental water stable oxygen isotope composition from phosphate signatures, as well as for calculating air temperature from the δ18O value of environmental water. The transposed fit introduces a lower overall error than the inverted fit for both the δ18O of environmental water and Tair calculations; therefore, the predictive models are more statistically efficient than the causal models in this instance. The direct comparison of paleotemperature results from different laboratories and studies may only be achieved if a single method of calculation is applied. Reference Skrzypek G., Sadler R., Wiśniewski A., 2016. Reassessment of recommendations for processing mammal phosphate δ18O data for paleotemperature reconstruction. Palaeogeography, Palaeoclimatology, Palaeoecology 446, 162-167.

Quasiglobal reaction model for ethylene combustion

NASA Technical Reports Server (NTRS)

Singh, D. J.; Jachimowski, Casimir J.

1994-01-01

The objective of this study is to develop a reduced mechanism for ethylene oxidation. The authors are interested in a model with a minimum number of species and reactions that still models the chemistry with reasonable accuracy for the expected combustor conditions. The model will be validated by comparing the results to those calculated with a detailed kinetic model that has been validated against the experimental data.

A Spectroscopic Study of the Energy Deposition in the Low Corona: Connecting Global Modeling to Observations

NASA Astrophysics Data System (ADS)

Szente, J.; Landi, E.; Toth, G.; Manchester, W.; van der Holst, B.; Gombosi, T. I.

2017-12-01

We are looking for signatures of coronal heating process using a physically consistent 3D MHD model of the global corona. Our approach is based on the Alfvén Wave Solar atmosphere Model (AWSoM), with a domain ranging from the upper chromosphere (50,000K) to the outer corona, and the solar wind is self-consistently heated and accelerated by the dissipation of low-frequency Alfvén waves. Taking into account separate electron and anisotropic proton heating, we model the coronal plasma at the same time and location as observed by Hinode/EIS, and calculate the synthetic spectra that we compare with the observations. With the obtained synthetic spectra, we are able to directly calculate line intensities, line width, thermal and nonthermal motions, line centroids, Doppler shift distributions and compare our predictions to real measurements. Our results directly test the extent to which Alfvénic heating is present in the low corona.

On the calculation of the complex wavenumber of plane waves in rigid-walled low-Mach-number turbulent pipe flows

NASA Astrophysics Data System (ADS)

Weng, Chenyang; Boij, Susann; Hanifi, Ardeshir

2015-10-01

A numerical method for calculating the wavenumbers of axisymmetric plane waves in rigid-walled low-Mach-number turbulent flows is proposed, which is based on solving the linearized Navier-Stokes equations with an eddy-viscosity model. In addition, theoretical models for the wavenumbers are reviewed, and the main effects (the viscothermal effects, the mean flow convection and refraction effects, the turbulent absorption, and the moderate compressibility effects) which may influence the sound propagation are discussed. Compared to the theoretical models, the proposed numerical method has the advantage of potentially including more effects in the computed wavenumbers. The numerical results of the wavenumbers are compared with the reviewed theoretical models, as well as experimental data from the literature. It shows that the proposed numerical method can give satisfactory prediction of both the real part (phase shift) and the imaginary part (attenuation) of the measured wavenumbers, especially when the refraction effects or the turbulent absorption effects become important.

A comparative analysis of simulated and observed landslide locations triggered by Hurricane Camille in Nelson County, Virginia

USGS Publications Warehouse

Morrissey, M.M.; Wieczorek, G.F.; Morgan, B.A.

2008-01-01

In 1969, Nelson County, Virginia received up to 71 cm of rain within 12 h starting at 7 p.m. on August 19. The total rainfall from the storm exceeded the 1000-year return period in the region. Several thousands of landslides were induced by rainfall associated with Hurricane Camille causing fatalities and destroying infrastructure. We apply a distributed transient response model for regional slope stability analysis to shallow landslides. Initiation points of over 3000 debris flows and effects of flooding from this storm are applied to the model. Geotechnical data used in the calculations are published data from samples of colluvium. Results from these calculations are compared with field observations such as landslide trigger location and timing of debris flows to assess how well the model predicts the spatial and temporal distribution. of landslide initiation locations. The model predicts many of the initiation locations in areas where debris flows are observed. Copyright ?? 2007 John Wiley & Sons, Ltd.

Model Calculations of the Impact of NO(x) from Air Traffic, Lightning and Surface Emissions, Compared with Measurements

NASA Technical Reports Server (NTRS)

Meijer, E. W.; vanVelthoven, P. F. J.; Thompson, A. M.; Pfister, L.; Schlager, H.; Schulte, P.; Kelder, H.

1999-01-01

The impact of NO(x) from aircraft emissions, lightning and surface contributions on atmospheric nitrogen oxides and ozone has been investigated with the three-dimensional global chemistry transport model TM3 by partitioning the nitrogen oxides and ozone according to source category. The results have been compared with POLINAT II and SONEX airborne measurements in the North Atlantic flight corridor in 1997. Various cases have been investigated: measurements during a stagnant anti-cyclone and an almost cut-off low, both with expected high aircraft contributions, a southward bound flight with an expected strong flight corridor gradient and lightning contributions in the South, and a transatlantic flight with expected boundary layer pollution near the U.S. coast. The agreement between modeled results and measurements is reasonably good for NO and ozone. Also, the calculated impact of the three defined sources were consistent with the estimated exposure of the sampled air to these sources, obtained by specialized back-trajectory model products.

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.

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

Optical model calculations of heavy-ion target fragmentation

NASA Technical Reports Server (NTRS)

Townsend, L. W.; Wilson, J. W.; Cucinotta, F. A.; Norbury, J. W.

1986-01-01

The fragmentation of target nuclei by relativistic protons and heavy ions is described within the context of a simple abrasion-ablation-final-state interaction model. Abrasion is described by a quantum mechanical formalism utilizing an optical model potential approximation. Nuclear charge distributions of the excited prefragments are calculated by both a hypergeometric distribution and a method based upon the zero-point oscillations of the giant dipole resonance. Excitation energies are estimated from the excess surface energy resulting from the abrasion process and the additional energy deposited by frictional spectator interactions of the abraded nucleons. The ablation probabilities are obtained from the EVA-3 computer program. Isotope production cross sections for the spallation of copper targets by relativistic protons and for the fragmenting of carbon targets by relativistic carbon, neon, and iron projectiles are calculated and compared with available experimental data.

Calculation of electron Dose Point Kernel in water with GEANT4 for medical application

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

Guimaraes, C. C.; Sene, F. F.; Martinelli, J. R.

2009-06-03

The rapid insertion of new technologies in medical physics in the last years, especially in nuclear medicine, has been followed by a great development of faster Monte Carlo algorithms. GEANT4 is a Monte Carlo toolkit that contains the tools to simulate the problems of particle transport through matter. In this work, GEANT4 was used to calculate the dose-point-kernel (DPK) for monoenergetic electrons in water, which is an important reference medium for nuclear medicine. The three different physical models of electromagnetic interactions provided by GEANT4 - Low Energy, Penelope and Standard - were employed. To verify the adequacy of these models,more » the results were compared with references from the literature. For all energies and physical models, the agreement between calculated DPKs and reported values is satisfactory.« less

A computational fluid dynamics simulation of a supersonic chemical oxygen-iodine laser

NASA Astrophysics Data System (ADS)

Waichman, K.; Rybalkin, V.; Katz, A.; Dahan, Z.; Barmashenko, B. D.; Rosenwaks, S.

2007-05-01

The dissociation of I II molecules at the optical axis of a supersonic chemical oxygen-iodine laser (COIL) was studied via detailed measurements and three dimensional computational fluid dynamics calculations. Comparing the measurements and the calculations enabled critical examination of previously proposed dissociation mechanisms and suggestion of a mechanism consistent with the experimental and theoretical results. The gain, I II dissociation fraction and temperature at the optical axis, calculated using Heidner's model (R.F. Heidner III et al., J. Phys. Chem. 87, 2348 (1983)), are much lower than those measured experimentally. Agreement with the experimental results was reached by using Heidner's model supplemented by Azyazov-Heaven's model (V.N. Azyazov and M.C. Heaven, AIAA J. 44, 1593 (2006)) where I II(A') and vibrationally excited O II(a1Δ) are significant dissociation intermediates.

Investigation of Gamow Teller transition properties in 56-64Ni isotopes using QRPA methods

NASA Astrophysics Data System (ADS)

Cakmak, Sadiye; Nabi, Jameel-Un; Babacan, Tahsin

2018-02-01

Weak rates in nickel isotopes play an integral role in the dynamics of supernovae. Electron capture and β-decay of nickel isotopes, dictated by Gamow-Teller transitions, significantly alter the lepton fraction of the stellar matter. In this paper we calculate Gamow-Teller (GT) transitions for isotopes of nickel, Ni6456-, using QRPA methods. The GT strength distributions were calculated using four different QRPA models. Our results are also compared with previous theoretical calculations and measured strength distributions wherever available. Our investigation concluded that amongst all RPA models, the pn-QRPA(C) model best described the measured GT distributions (including total GT strength and centroid placement). It is hoped that the current investigation of GT properties would prove handy and may lead to a better understanding of the presupernova evolution of massive stars.

Effect of wave function on the proton induced L XRP cross sections for 62Sm and 74W

NASA Astrophysics Data System (ADS)

Shehla, Kaur, Rajnish; Kumar, Anil; Puri, Sanjiv

2015-08-01

The Lk(k= 1, α, β, γ) X-ray production cross sections have been calculated for 74W and 62Sm at different incident proton energies ranging 1-5 MeV using theoretical data sets of different physical parameters, namely, the Li(i=1-3) sub-shell X-ray emission rates based on the Dirac-Fork (DF) model, the fluorescence and Coster Kronig yields based on the Dirac- Hartree-Slater (DHS) model and two sets the proton ionization cross sections based on the DHS model and the ECPSSR in order to assess the influence of the wave function on the XRP cross sections. The calculated cross sections have been compared with the measured cross sections reported in the recent compilation to check the reliability of the calculated values.

A general circulation model study of atmospheric carbon monoxide

NASA Technical Reports Server (NTRS)

Pinto, J. P.; Rind, D.; Russell, G. L.; Lerner, J. A.; Hansen, J. E.; Yung, Y. L.; Hameed, S.

1983-01-01

The carbon monoxide cycle is studied by incorporating the known and hypothetical sources and sinks in a tracer model that uses the winds generated by a general circulation model. Photochemical production and loss terms, which depend on OH radical concentrations, are calculated in an interactive fashion. The computed global distribution and seasonal variations of CO are compared with observations to obtain constraints on the distribution and magnitude of the sources and sinks of CO, and on the tropospheric abundance of OH. The simplest model that accounts for available observations requires a low latitude plant source of about 1.3 x 10 to the 15th g/yr, in addition to sources from incomplete combustion of fossil fuels and oxidation of methane. The globally averaged OH concentration calculated in the model is 750,000/cu cm. Models that calculate globally averaged OH concentrations much lower than this nominal value are not consistent with the observed variability of CO. Such models are also inconsistent with measurements of CO isotopic abundances, which imply the existence of plant sources.

Modelling of electronic excitation and radiation in the Direct Simulation Monte Carlo Macroscopic Chemistry Method

NASA Astrophysics Data System (ADS)

Goldsworthy, M. J.

2012-10-01

One of the most useful tools for modelling rarefied hypersonic flows is the Direct Simulation Monte Carlo (DSMC) method. Simulator particle movement and collision calculations are combined with statistical procedures to model thermal non-equilibrium flow-fields described by the Boltzmann equation. The Macroscopic Chemistry Method for DSMC simulations was developed to simplify the inclusion of complex thermal non-equilibrium chemistry. The macroscopic approach uses statistical information which is calculated during the DSMC solution process in the modelling procedures. Here it is shown how inclusion of macroscopic information in models of chemical kinetics, electronic excitation, ionization, and radiation can enhance the capabilities of DSMC to model flow-fields where a range of physical processes occur. The approach is applied to the modelling of a 6.4 km/s nitrogen shock wave and results are compared with those from existing shock-tube experiments and continuum calculations. Reasonable agreement between the methods is obtained. The quality of the comparison is highly dependent on the set of vibrational relaxation and chemical kinetic parameters employed.

IPR 1.0: an efficient method for calculating solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities

NASA Astrophysics Data System (ADS)

Zhang, Y.; Chen, W.; Li, J.

2014-07-01

Climate change may alter the spatial distribution, composition, structure and functions of plant communities. Transitional zones between biomes, or ecotones, are particularly sensitive to climate change. Ecotones are usually heterogeneous with sparse trees. The dynamics of ecotones are mainly determined by the growth and competition of individual plants in the communities. Therefore it is necessary to calculate the solar radiation absorbed by individual plants in order to understand and predict their responses to climate change. In this study, we developed an individual plant radiation model, IPR (version 1.0), to calculate solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities. The model is developed based on geometrical optical relationships assuming that crowns of woody plants are rectangular boxes with uniform leaf area density. The model calculates the fractions of sunlit and shaded leaf classes and the solar radiation absorbed by each class, including direct radiation from the sun, diffuse radiation from the sky, and scattered radiation from the plant community. The solar radiation received on the ground is also calculated. We tested the model by comparing with the results of random distribution of plants. The tests show that the model results are very close to the averages of the random distributions. This model is efficient in computation, and can be included in vegetation models to simulate long-term transient responses of plant communities to climate change. The code and a user's manual are provided as Supplement of the paper.

Transverse limited phase space model with Glauber geometry for high-energy nucleus-nucleus collisions

NASA Astrophysics Data System (ADS)

Huang, Ding Wei; Yen, Edward

1989-08-01

We propose a detailed model, combining the concepts from a partition temperature model and wounded nucleon model, to describe high-energy nucleus-nucleus collisions. One partition temperature is associated with collisions at a fixed wounded nucleon number. The (pseudo-) rapidity distributions are calculated and compared with experimental data. Predictions at higher energy are also presented.

Implementation of a channelized Hotelling observer model to assess image quality of x-ray angiography systems

PubMed Central

Favazza, Christopher P.; Fetterly, Kenneth A.; Hangiandreou, Nicholas J.; Leng, Shuai; Schueler, Beth A.

2015-01-01

Abstract. Evaluation of flat-panel angiography equipment through conventional image quality metrics is limited by the scope of standard spatial-domain image quality metric(s), such as contrast-to-noise ratio and spatial resolution, or by restricted access to appropriate data to calculate Fourier domain measurements, such as modulation transfer function, noise power spectrum, and detective quantum efficiency. Observer models have been shown capable of overcoming these limitations and are able to comprehensively evaluate medical-imaging systems. We present a spatial domain-based channelized Hotelling observer model to calculate the detectability index (DI) of our different sized disks and compare the performance of different imaging conditions and angiography systems. When appropriate, changes in DIs were compared to expectations based on the classical Rose model of signal detection to assess linearity of the model with quantum signal-to-noise ratio (SNR) theory. For these experiments, the estimated uncertainty of the DIs was less than 3%, allowing for precise comparison of imaging systems or conditions. For most experimental variables, DI changes were linear with expectations based on quantum SNR theory. DIs calculated for the smallest objects demonstrated nonlinearity with quantum SNR theory due to system blur. Two angiography systems with different detector element sizes were shown to perform similarly across the majority of the detection tasks. PMID:26158086

Thin Shell Model for NIF capsule stagnation studies

NASA Astrophysics Data System (ADS)

Hammer, J. H.; Buchoff, M.; Brandon, S.; Field, J. E.; Gaffney, J.; Kritcher, A.; Nora, R. C.; Peterson, J. L.; Spears, B.; Springer, P. T.

2015-11-01

We adapt the thin shell model of Ott et al. to asymmetric ICF capsule implosions on NIF. Through much of an implosion, the shell aspect ratio is large so the thin shell approximation is well satisfied. Asymmetric pressure drive is applied using an analytic form for ablation pressure as a function of the x-ray flux, as well as time-dependent 3D drive asymmetry from hohlraum calculations. Since deviations from a sphere are small through peak velocity, we linearize the equations, decompose them by spherical harmonics and solve ODE's for the coefficients. The model gives the shell position, velocity and areal mass variations at the time of peak velocity, near 250 microns radius. The variables are used to initialize 3D rad-hydro calculations with the HYDRA and ARES codes. At link time the cold fuel shell and ablator are each characterized by a density, adiabat and mass. The thickness, position and velocity of each point are taken from the thin shell model. The interior of the shell is filled with a uniform gas density and temperature consistent with the 3/2PV energy found from 1D rad-hydro calculations. 3D linked simulations compare favorably with integrated simulations of the entire implosion. Through generating synthetic diagnostic data, the model offers a method for quickly testing hypothetical sources of asymmetry and comparing with experiment. Prepared by LLNL under Contract DE-AC52-07NA27344.

Four pi calibration and modeling of a bare germanium detector in a cylindrical field source

NASA Astrophysics Data System (ADS)

Dewberry, R. A.; Young, J. E.

2012-05-01

In this paper we describe a 4π cylindrical field acquisition configuration surrounding a bare (unshielded, uncollimated) high purity germanium detector. We perform an efficiency calibration with a flexible planar source and model the configuration in the 4π cylindrical field. We then use exact calculus to model the flux on the cylindrical sides and end faces of the detector. We demonstrate that the model accurately represents the experimental detection efficiency compared to that of a point source and to Monte Carlo N-particle (MCNP) calculations of the flux. The model sums over the entire source surface area and the entire detector surface area including both faces and the detector's cylindrical sides. Agreement between the model and both experiment and the MCNP calculation is within 8%.

Nuclear level densities of 64 , 66 Zn from neutron evaporation

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

Ramirez, A. P. D.; Voinov, A. V.; Grimes, S. M.

Double differential cross sections of neutrons from d+ 63,65Cu reactions have been measured at deuteron energies of 6 and 7.5 MeV. The cross sections measured at backward angles have been compared to theoretical calculations in the framework of the statistical Hauser-Feshbach model. Three different level density models were tested: the Fermi-gas model, the Gilbert-Cameron model, and the microscopic approach through the Hartree-Fock-Bogoliubov method (HFBM). The calculations using the Gilbert-Cameron model are in best agreement with our experimental data. Level densities of the residual nuclei 64Zn and 66Zn have been obtained from statistical neutron evaporation spectra. In conclusion, the angle-integrated crossmore » sections have been analyzed with the exciton model of nuclear reaction.« less

Nuclear level densities of 64 , 66 Zn from neutron evaporation

DOE PAGES

Ramirez, A. P. D.; Voinov, A. V.; Grimes, S. M.; ...

2013-12-26

Double differential cross sections of neutrons from d+ 63,65Cu reactions have been measured at deuteron energies of 6 and 7.5 MeV. The cross sections measured at backward angles have been compared to theoretical calculations in the framework of the statistical Hauser-Feshbach model. Three different level density models were tested: the Fermi-gas model, the Gilbert-Cameron model, and the microscopic approach through the Hartree-Fock-Bogoliubov method (HFBM). The calculations using the Gilbert-Cameron model are in best agreement with our experimental data. Level densities of the residual nuclei 64Zn and 66Zn have been obtained from statistical neutron evaporation spectra. In conclusion, the angle-integrated crossmore » sections have been analyzed with the exciton model of nuclear reaction.« less

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.

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.

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.

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.

The influence of unsteady aerodynamics on hingeless rotor ground resonance

NASA Technical Reports Server (NTRS)

Johnson, W.

1981-01-01

Calculations of the model frequency and damping for a hingeless rotor on a gimballed support in hover are compared with measured results for two configurations (differing in blade flap stiffness). Good correlation is obtaned when an inflow dynamics model is used to account for the influence of the unsteady aerodynamics. The effect of the unsteady aerodynamics is significant for this rotor system. The inflow dynamics model introduces additional states corresponding to perturbations of the wake-induced velocity at the rotor disk. The calculations confirm the experimental observation that the inflow mode introduced by these additional states is measurable for one configuration but not for the other.

Identification of the numerical model of FEM in reference to measurements in situ

NASA Astrophysics Data System (ADS)

Jukowski, Michał; Bec, Jarosław; Błazik-Borowa, Ewa

2018-01-01

The paper deals with the verification of various numerical models in relation to the pilot-phase measurements of a rail bridge subjected to dynamic loading. Three types of FEM models were elaborated for this purpose. Static, modal and dynamic analyses were performed. The study consisted of measuring the acceleration values of the structural components of the object at the moment of the train passing. Based on this, FFT analysis was performed, the main natural frequencies of the bridge were determined, the structural damping ratio and the dynamic amplification factor (DAF) were calculated and compared with the standard values. Calculations were made using Autodesk Simulation Multiphysics (Algor).

Technical Status Review Appraisal of the Suitability of Turbulence Models in Flow Calculations (Revue Technique - L’Evaluation de l’Applicabilite des Modeles de Turbulence dans de Calcul des Ecoulements)

DTIC Science & Technology

1991-07-01

wall compared with a smooth wall. layer is due to the molecular diffusivity and to the increase in heat flux is less than the in- the transport by...models in use an Reyon-stmss- is now much , and cosiderable acityw recenly equit (R!) mdek also know ma lela 1 di1w1sed towass tesa; ad dewioplag low...flow relation is used to take into account the dependence of variables are hypothesized for the different zones. the molecular viscosity coefficient

Incoherent vector mesons production in PbPb ultraperipheral collisions at the LHC

NASA Astrophysics Data System (ADS)

Xie, Ya-Ping; Chen, Xurong

2017-03-01

The incoherent rapidity distributions of vector mesons are computed in dipole model in PbPb ultraperipheral collisions at the CERN Large Hadron Collider (LHC). The IIM model fitted from newer data is employed in the dipole amplitude. The Boosted Gaussian and Gaus-LC wave functions for vector mesons are implemented in the calculations as well. Predictions for the J / ψ, ψ (2 s), ρ and ϕ incoherent rapidity distributions are evaluated and compared with experimental data and other theoretical predictions in this paper. We obtain closer predictions of the incoherent rapidity distributions for J / ψ than previous calculations in the IIM model.

Dynamic cone penetration tests in granular media: Determination of the tip's dynamic load-penetration curve

NASA Astrophysics Data System (ADS)

Escobar, E.; Benz, M.; Gourvès, R.; Breul, P.

2013-06-01

In this article a two-dimensional discrete numerical model, realized in PFC2D, is presented. This model is used in the dynamic penetration tests in a granular medium. Its objective being the validation of the measurement technique offered by Panda 3® (Benz et al. 2011) which is designed to calculate the tip's load-penetration curve for each impact in the soil where different parameters are used. To do so, we have compared the results obtained by calculation during the impacts to those measured directly in the model of a penetrometer through the installation of the gauges at the cone.

Calculation of precise firing statistics in a neural network model

NASA Astrophysics Data System (ADS)

Cho, Myoung Won

2017-08-01

A precise prediction of neural firing dynamics is requisite to understand the function of and the learning process in a biological neural network which works depending on exact spike timings. Basically, the prediction of firing statistics is a delicate manybody problem because the firing probability of a neuron at a time is determined by the summation over all effects from past firing states. A neural network model with the Feynman path integral formulation is recently introduced. In this paper, we present several methods to calculate firing statistics in the model. We apply the methods to some cases and compare the theoretical predictions with simulation results.

A Massively Parallel Code for Polarization Calculations

NASA Astrophysics Data System (ADS)

Akiyama, Shizuka; Höflich, Peter

2001-03-01

We present an implementation of our Monte-Carlo radiation transport method for rapidly expanding, NLTE atmospheres for massively parallel computers which utilizes both the distributed and shared memory models. This allows us to take full advantage of the fast communication and low latency inherent to nodes with multiple CPUs, and to stretch the limits of scalability with the number of nodes compared to a version which is based on the shared memory model. Test calculations on a local 20-node Beowulf cluster with dual CPUs showed an improved scalability by about 40%.

Settling of Inclusions in Holding Furnaces: Modeling and Experimental Results

NASA Astrophysics Data System (ADS)

Sztur, C.; Balestreri, F.; Meyer, JL.; Hannart, B.

Description of settling phenomena usually refers to falling particles in a liquid, following Stokes law. But the thermal convection always takes place in holding furnaces due to temperature heterogeneity, and the behaviour of the inclusions can be dramatically influenced by the liquid metal motion. A numerical model based on turbulent fluid flow calculations in an holding furnace and on trajectories calculations of a family of inclusions has been developed. Results are compared with experiments on a lab. scale and on an industrial scale furnace. An analysis of the governing parameters will be presented.

Prediction of impact force and duration during low velocity impact on circular composite laminates

NASA Technical Reports Server (NTRS)

Shivakumar, K. N.; Elber, W.; Illg, W.

1983-01-01

Two simple and improved models--energy-balance and spring-mass--were developed to calculate impact force and duration during low velocity impact of circular composite plates. Both models include the contact deformation of the plate and the impactor as well as bending, transverse shear, and membrane deformations of the plate. The plate was transversely isotropic graphite/epoxy composite laminate and the impactor was a steel sphere. Calculated impact forces from the two analyses agreed with each other. The analyses were verified by comparing the results with reported test data.

Large-scale shell-model calculations for 32-39P isotopes

NASA Astrophysics Data System (ADS)

Srivastava, P. C.; Hirsch, J. G.; Ermamatov, M. J.; Kota, V. K. B.

2012-10-01

In this work, the structure of 32-39P isotopes is described in the framework of stateof-the-art large-scale shell-model calculations, employing the code ANTOINE with three modern effective interactions: SDPF-U, SDPF-NR and the extended pairing plus quadrupole-quadrupoletype forces with inclusion of monopole interaction (EPQQM). Protons are restricted to fill the sd shell, while neutrons are active in the sd - pf valence space. Results for positive and negative level energies and electromagnetic observables are compared with the available experimental data.

Shear viscosity coefficient of liquid lanthanides

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

Patel, H. P., E-mail: patel.harshal2@gmail.com; Thakor, P. B., E-mail: pbthakore@rediffmail.com; Prajapati, A. V., E-mail: anand0prajapati@gmail.com

2015-05-15

Present paper deals with the computation of shear viscosity coefficient (η) of liquid lanthanides. The effective pair potential v(r) is calculated through our newly constructed model potential. The Pair distribution function g(r) is calculated from PYHS reference system. To see the influence of local field correction function, Hartree (H), Tailor (T) and Sarkar et al (S) local field correction function are used. Present results are compared with available experimental as well as theoretical data. Lastly, we found that our newly constructed model potential successfully explains the shear viscosity coefficient (η) of liquid lanthanides.

Shear viscosity coefficient of liquid lanthanides

NASA Astrophysics Data System (ADS)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.; Prajapati, A. V.

2015-05-01

Present paper deals with the computation of shear viscosity coefficient (η) of liquid lanthanides. The effective pair potential v(r) is calculated through our newly constructed model potential. The Pair distribution function g(r) is calculated from PYHS reference system. To see the influence of local field correction function, Hartree (H), Tailor (T) and Sarkar et al (S) local field correction function are used. Present results are compared with available experimental as well as theoretical data. Lastly, we found that our newly constructed model potential successfully explains the shear viscosity coefficient (η) of liquid lanthanides.

Systematics of α-decay fine structure in odd-mass nuclei based on a finite-range nucleon-nucleon interaction

NASA Astrophysics Data System (ADS)

Adel, A.; Alharbi, T.

2018-07-01

A systematic study on α-decay fine structure is presented for odd-mass nuclei in the range 83 ≤ Z ≤ 92. The α-decay partial half-lives and branching ratios to the ground and excited states of daughter nuclei are calculated in the framework of the Wentzel-Kramers-Brillouin (WKB) approximation with the implementation of the Bohr-Sommerfeld quantization condition. The microscopic α-daughter potential is obtained using the double-folding model with a realistic M3Y-Paris nucleon-nucleon (NN) interaction. The exchange potential, which accounts for the knock-on exchange of nucleons between the interacting nuclei, is calculated using the finite-range exchange NN interaction which is essentially a much better approximation as compared to the zero-range pseudo-potential adopted in the usual double-folding calculations. Our calculations of α-decay fine structure have been improved by considering the preformation factor extracted from the recently proposed cluster formation model on basis of the binding energy difference. The computed partial half-lives and branching ratios are compared with the recent experimental data and they are in good agreement.

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.

Chromosphere Active Region Plasma Diagnostics Based On Observations Of Millimeter Radiation

NASA Astrophysics Data System (ADS)

Loukitcheva, M.; Nagnibeda, V.

1999-10-01

In this paper we present the results of millimeter radiation calculations for different elements of chromospheric and transition region structures of the quiet Sun and S-component - elements of chromosphere network, sunspot groups and plages. The calculations were done on the basis of standard optical and UV models ( models by Vernazza et al. (1981,VAL), their modifications by Fontenla et al. (1993,FAL)). We also considered the sunspot model by Lites and Skumanich (1982,LS), S-component model by Staude et al.(1984) and modification of VAL and FAL models by Bocchialini and Vial - models NET and CELL. We compare these model calculations with observed characteristics of components of millimeter Solar radiation for the quiet Sun and S-component obtained with the radiotelescope RT-7.5 MGTU (wavelength 3.4 mm) and radioheliograph Nobeyama (wavelength 17.6 mm). From observations we derived spectral characteristics of millimeter sources and active region source structure. The comparison has shown that observed radio data are clearly in dissagrement with all the considered models. Finally, we propose further improvement of chromospheric and transition region models based on optical and UV observations in order to use for modelling information obtained from radio data.

Characterization of protein folding by a Φ-value calculation with a statistical-mechanical model.

PubMed

Wako, Hiroshi; Abe, Haruo

2016-01-01

The Φ-value analysis approach provides information about transition-state structures along the folding pathway of a protein by measuring the effects of an amino acid mutation on folding kinetics. Here we compared the theoretically calculated Φ values of 27 proteins with their experimentally observed Φ values; the theoretical values were calculated using a simple statistical-mechanical model of protein folding. The theoretically calculated Φ values reflected the corresponding experimentally observed Φ values with reasonable accuracy for many of the proteins, but not for all. The correlation between the theoretically calculated and experimentally observed Φ values strongly depends on whether the protein-folding mechanism assumed in the model holds true in real proteins. In other words, the correlation coefficient can be expected to illuminate the folding mechanisms of proteins, providing the answer to the question of which model more accurately describes protein folding: the framework model or the nucleation-condensation model. In addition, we tried to characterize protein folding with respect to various properties of each protein apart from the size and fold class, such as the free-energy profile, contact-order profile, and sensitivity to the parameters used in the Φ-value calculation. The results showed that any one of these properties alone was not enough to explain protein folding, although each one played a significant role in it. We have confirmed the importance of characterizing protein folding from various perspectives. Our findings have also highlighted that protein folding is highly variable and unique across different proteins, and this should be considered while pursuing a unified theory of protein folding.

Characterization of protein folding by a Φ-value calculation with a statistical-mechanical model

PubMed Central

Wako, Hiroshi; Abe, Haruo

2016-01-01

The Φ-value analysis approach provides information about transition-state structures along the folding pathway of a protein by measuring the effects of an amino acid mutation on folding kinetics. Here we compared the theoretically calculated Φ values of 27 proteins with their experimentally observed Φ values; the theoretical values were calculated using a simple statistical-mechanical model of protein folding. The theoretically calculated Φ values reflected the corresponding experimentally observed Φ values with reasonable accuracy for many of the proteins, but not for all. The correlation between the theoretically calculated and experimentally observed Φ values strongly depends on whether the protein-folding mechanism assumed in the model holds true in real proteins. In other words, the correlation coefficient can be expected to illuminate the folding mechanisms of proteins, providing the answer to the question of which model more accurately describes protein folding: the framework model or the nucleation-condensation model. In addition, we tried to characterize protein folding with respect to various properties of each protein apart from the size and fold class, such as the free-energy profile, contact-order profile, and sensitivity to the parameters used in the Φ-value calculation. The results showed that any one of these properties alone was not enough to explain protein folding, although each one played a significant role in it. We have confirmed the importance of characterizing protein folding from various perspectives. Our findings have also highlighted that protein folding is highly variable and unique across different proteins, and this should be considered while pursuing a unified theory of protein folding. PMID:28409079

Agglomeration of Non-metallic Inclusions at Steel/Ar Interface: In- Situ Observation Experiments and Model Validation

NASA Astrophysics Data System (ADS)

Mu, Wangzhong; Dogan, Neslihan; Coley, Kenneth S.

2017-10-01

Better understanding of agglomeration behavior of nonmetallic inclusions in the steelmaking process is important to control the cleanliness of the steel. In this work, a revision on the Paunov simplified model has been made according to the original Kralchevsky-Paunov model. Thus, this model has been applied to quantitatively calculate the attractive capillary force on inclusions agglomerating at the liquid steel/gas interface. Moreover, the agglomeration behavior of Al2O3 inclusions at a low carbon steel/Ar interface has been observed in situ by high-temperature confocal laser scanning microscopy (CLSM). The velocity and acceleration of inclusions and attractive forces between Al2O3 inclusions of various sizes were calculated based on the CLSM video. The results calculated using the revised model offered a reasonable fit with the present experimental data for different inclusion sizes. Moreover, a quantitative comparison was made between calculations using the equivalent radius of a circle and those using the effective radius. It was found that the calculated capillary force using equivalent radius offered a better fit with the present experimental data because of the inclusion characteristics. Comparing these results with other studies in the literature allowed the authors to conclude that when applied in capillary force calculations, the equivalent radius is more suitable for inclusions with large size and irregular shape, and the effective radius is more appropriate for inclusions with small size or a large shape factor. Using this model, the effect of inclusion size on attractive capillary force has been investigated, demonstrating that larger inclusions are more strongly attracted.

The economic case for digital interventions for eating disorders among United States college students.

PubMed

Kass, Andrea E; Balantekin, Katherine N; Fitzsimmons-Craft, Ellen E; Jacobi, Corinna; Wilfley, Denise E; Taylor, C Barr

2017-03-01

Eating disorders (EDs) are serious health problems affecting college students. This article aimed to estimate the costs, in United States (US) dollars, of a stepped care model for online prevention and treatment among US college students to inform meaningful decisions regarding resource allocation and adoption of efficient care delivery models for EDs on college campuses. Using a payer perspective, we estimated the costs of (1) delivering an online guided self-help (GSH) intervention to individuals with EDs, including the costs of "stepping up" the proportion expected to "fail"; (2) delivering an online preventive intervention compared to a "wait and treat" approach to individuals at ED risk; and (3) applying the stepped care model across a population of 1,000 students, compared to standard care. Combining results for online GSH and preventive interventions, we estimated a stepped care model would cost less and result in fewer individuals needing in-person psychotherapy (after receiving less-intensive intervention) compared to standard care, assuming everyone in need received intervention. A stepped care model was estimated to achieve modest cost savings compared to standard care, but these estimates need to be tested with sensitivity analyses. Model assumptions highlight the complexities of cost calculations to inform resource allocation, and considerations for a disseminable delivery model are presented. Efforts are needed to systematically measure the costs and benefits of a stepped care model for EDs on college campuses, improve the precision and efficacy of ED interventions, and apply these calculations to non-US care systems with different cost structures. © 2017 Wiley Periodicals, Inc.

Identifying the most appropriate age threshold for TNM stage grouping of well-differentiated thyroid cancer.

PubMed

Hendrickson-Rebizant, J; Sigvaldason, H; Nason, R W; Pathak, K A

2015-08-01

Age is integrated in most risk stratification systems for well-differentiated thyroid cancer (WDTC). The most appropriate age threshold for stage grouping of WDTC is debatable. The objective of this study was to evaluate the best age threshold for stage grouping by comparing multivariable models designed to evaluate the independent impact of various prognostic factors, including age based stage grouping, on the disease specific survival (DSS) of our population-based cohort. Data from population-based thyroid cancer cohort of 2125 consecutive WDTC, diagnosed during 1970-2010, with a median follow-up of 11.5 years, was used to calculate DSS using the Kaplan Meier method. Multivariable analysis with Cox proportional hazard model was used to assess independent impact of different prognostic factors on DSS. The Akaike information criterion (AIC), a measure of statistical model fit, was used to identify the most appropriate age threshold model. Delta AIC, Akaike weight, and evidence ratios were calculated to compare the relative strength of different models. The mean age of the patients was 47.3 years. DSS of the cohort was 95.6% and 92.8% at 10 and 20 years respectively. A threshold of 55 years, with the lowest AIC, was identified as the best model. Akaike weight indicated an 85% chance that this age threshold is the best among the compared models, and is 16.8 times more likely to be the best model as compared to a threshold of 45 years. The age threshold of 55 years was found to be the best for TNM stage grouping. Copyright © 2015 Elsevier Ltd. All rights reserved.

Numerical modeling of oil shale fragmentation experiments

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

Kuszmaul, J.S.

The economic development of modified in situ oil shale retorting will benefit from the ability to design a blasting scheme that creates a rubble bed of uniform permeability. Preparing such a design depends upon successfully predicting how a given explosive charge and firing sequence will fracture the oil shale. Numerical models are used to predict the extent of damage caused by a particular explosive charge. Recent single-blastwell cratering tests provided experimental measurements of the extent of damage induced by an explosion. Measuring rock damage involved crater excavation, rubble screening, crater elevation surveys, and posttest extraction of cores. These measurements weremore » compared to the damage calculated by the numerical model. Core analyses showed that the damage varied greatly from layer to layer. The numerical results also show this effect, indicating that rock damage is highly dependent on oil shale grade. The computer simulation also calculated particle velocities and dynamic stress amplitudes in the rock; predicted values agree with experimental measurements. Calculated rock fragmentation compared favorably with fragmentation measured by crater excavation and by core analysis. Because coring provides direct inspection of rock fragmentation, the use of posttest coring in future experiments is recommended.« less

Finite Volume Numerical Methods for Aeroheating Rate Calculations from Infrared Thermographic Data

NASA Technical Reports Server (NTRS)

Daryabeigi, Kamran; Berry, Scott A.; Horvath, Thomas J.; Nowak, Robert J.

2006-01-01

The use of multi-dimensional finite volume heat conduction techniques for calculating aeroheating rates from measured global surface temperatures on hypersonic wind tunnel models was investigated. Both direct and inverse finite volume techniques were investigated and compared with the standard one-dimensional semi-infinite technique. Global transient surface temperatures were measured using an infrared thermographic technique on a 0.333-scale model of the Hyper-X forebody in the NASA Langley Research Center 20-Inch Mach 6 Air tunnel. In these tests the effectiveness of vortices generated via gas injection for initiating hypersonic transition on the Hyper-X forebody was investigated. An array of streamwise-orientated heating striations was generated and visualized downstream of the gas injection sites. In regions without significant spatial temperature gradients, one-dimensional techniques provided accurate aeroheating rates. In regions with sharp temperature gradients caused by striation patterns multi-dimensional heat transfer techniques were necessary to obtain more accurate heating rates. The use of the one-dimensional technique resulted in differences of 20% in the calculated heating rates compared to 2-D analysis because it did not account for lateral heat conduction in the model.

Comparison of manually produced and automated cross country movement maps using digital image processing techniques

NASA Technical Reports Server (NTRS)

Wynn, L. K.

1985-01-01

The Image-Based Information System (IBIS) was used to automate the cross country movement (CCM) mapping model developed by the Defense Mapping Agency (DMA). Existing terrain factor overlays and a CCM map, produced by DMA for the Fort Lewis, Washington area, were digitized and reformatted into geometrically registered images. Terrain factor data from Slope, Soils, and Vegetation overlays were entered into IBIS, and were then combined utilizing IBIS-programmed equations to implement the DMA CCM model. The resulting IBIS-generated CCM map was then compared with the digitized manually produced map to test similarity. The numbers of pixels comprising each CCM region were compared between the two map images, and percent agreement between each two regional counts was computed. The mean percent agreement equalled 86.21%, with an areally weighted standard deviation of 11.11%. Calculation of Pearson's correlation coefficient yielded +9.997. In some cases, the IBIS-calculated map code differed from the DMA codes: analysis revealed that IBIS had calculated the codes correctly. These highly positive results demonstrate the power and accuracy of IBIS in automating models which synthesize a variety of thematic geographic data.

Averaged kick maps: less noise, more signal…and probably less bias

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

Pražnikar, Jure; Afonine, Pavel V.; Gunčar, Gregor

2009-09-01

Averaged kick maps are the sum of a series of individual kick maps, where each map is calculated from atomic coordinates modified by random shifts. These maps offer the possibility of an improved and less model-biased map interpretation. Use of reliable density maps is crucial for rapid and successful crystal structure determination. Here, the averaged kick (AK) map approach is investigated, its application is generalized and it is compared with other map-calculation methods. AK maps are the sum of a series of kick maps, where each kick map is calculated from atomic coordinates modified by random shifts. As such, theymore » are a numerical analogue of maximum-likelihood maps. AK maps can be unweighted or maximum-likelihood (σ{sub A}) weighted. Analysis shows that they are comparable and correspond better to the final model than σ{sub A} and simulated-annealing maps. The AK maps were challenged by a difficult structure-validation case, in which they were able to clarify the problematic region in the density without the need for model rebuilding. The conclusion is that AK maps can be useful throughout the entire progress of crystal structure determination, offering the possibility of improved map interpretation.« less

Hyperheat: a thermal signature model for super- and hypersonic missiles

NASA Astrophysics Data System (ADS)

van Binsbergen, S. A.; van Zelderen, B.; Veraar, R. G.; Bouquet, F.; Halswijk, W. H. C.; Schleijpen, H. M. A.

2017-10-01

In performance prediction of IR sensor systems for missile detection, apart from the sensor specifications, target signatures are essential variables. Very often, for velocities up to Mach 2-2.5, a simple model based on the aerodynamic heating of a perfect gas was used to calculate the temperatures of missile targets. This typically results in an overestimate of the target temperature with correspondingly large infrared signatures and detection ranges. Especially for even higher velocities, this approach is no longer accurate. Alternatives like CFD calculations typically require more complex sets of inputs and significantly more computing power. The MATLAB code Hyperheat was developed to calculate the time-resolved skin temperature of axisymmetric high speed missiles during flight, taking into account the behaviour of non-perfect gas and proper heat transfer to the missile surface. Allowing for variations in parameters like missile shape, altitude, atmospheric profile, angle of attack, flight duration and super- and hypersonic velocities up to Mach 30 enables more accurate calculations of the actual target temperature. The model calculates a map of the skin temperature of the missile, which is updated over the flight time of the missile. The sets of skin temperature maps are calculated within minutes, even for >100 km trajectories, and can be easily converted in thermal infrared signatures for further processing. This paper discusses the approach taken in Hyperheat. Then, the thermal signature of a set of typical missile threats is calculated using both the simple aerodynamic heating model and the Hyperheat code. The respective infrared signatures are compared, as well as the difference in the corresponding calculated detection ranges.

Blood glucose level reconstruction as a function of transcapillary glucose transport.

PubMed

Koutny, Tomas

2014-10-01

A diabetic patient occasionally undergoes a detailed monitoring of their glucose levels. Over the course of a few days, a monitoring system provides a detailed track of their interstitial fluid glucose levels measured in their subcutaneous tissue. A discrepancy in the blood and interstitial fluid glucose levels is unimportant because the blood glucose levels are not measured continuously. Approximately five blood glucose level samples are taken per day, and the interstitial fluid glucose level is usually measured every 5min. An increased frequency of blood glucose level sampling would cause discomfort for the patient; thus, there is a need for methods to estimate blood glucose levels from the glucose levels measured in subcutaneous tissue. The Steil-Rebrin model is widely used to describe the relationship between blood and interstitial fluid glucose dynamics. However, we measured glucose level patterns for which the Steil-Rebrin model does not hold. Therefore, we based our research on a different model that relates present blood and interstitial fluid glucose levels to future interstitial fluid glucose levels. Using this model, we derived an improved model for calculating blood glucose levels. In the experiments conducted, this model outperformed the Steil-Rebrin model while introducing no additional requirements for glucose sample collection. In subcutaneous tissue, 26.71% of the calculated blood glucose levels had absolute values of relative differences from smoothed measured blood glucose levels less than or equal to 5% using the Steil-Rebrin model. However, the same difference interval was encountered in 63.01% of the calculated blood glucose levels using the proposed model. In addition, 79.45% of the levels calculated with the Steil-Rebrin model compared with 95.21% of the levels calculated with the proposed model had 20% difference intervals. Copyright © 2014 Elsevier Ltd. All rights reserved.

Radiation transport simulation of the Martian GCR surface flux and dose estimation using spherical geometry in PHITS compared to MSL-RAD measurements

NASA Astrophysics Data System (ADS)

Flores-McLaughlin, John

2017-08-01

Planetary bodies and spacecraft are predominantly exposed to isotropic radiation environments that are subject to transport and interaction in various material compositions and geometries. Specifically, the Martian surface radiation environment is composed of galactic cosmic radiation, secondary particles produced by their interaction with the Martian atmosphere, albedo particles from the Martian regolith and occasional solar particle events. Despite this complex physical environment with potentially significant locational and geometric dependencies, computational resources often limit radiation environment calculations to a one-dimensional or slab geometry specification. To better account for Martian geometry, spherical volumes with respective Martian material densities are adopted in this model. This physical description is modeled with the PHITS radiation transport code and compared to a portion of measurements from the Radiation Assessment Detector of the Mars Science Laboratory. Particle spectra measured between 15 November 2015 and 15 January 2016 and PHITS model results calculated for this time period are compared. Results indicate good agreement between simulated dose rates, proton, neutron and gamma spectra. This work was originally presented at the 1st Mars Space Radiation Modeling Workshop held in 2016 in Boulder, CO.

Radiation transport simulation of the Martian GCR surface flux and dose estimation using spherical geometry in PHITS compared to MSL-RAD measurements.

PubMed

Flores-McLaughlin, John

2017-08-01

Planetary bodies and spacecraft are predominantly exposed to isotropic radiation environments that are subject to transport and interaction in various material compositions and geometries. Specifically, the Martian surface radiation environment is composed of galactic cosmic radiation, secondary particles produced by their interaction with the Martian atmosphere, albedo particles from the Martian regolith and occasional solar particle events. Despite this complex physical environment with potentially significant locational and geometric dependencies, computational resources often limit radiation environment calculations to a one-dimensional or slab geometry specification. To better account for Martian geometry, spherical volumes with respective Martian material densities are adopted in this model. This physical description is modeled with the PHITS radiation transport code and compared to a portion of measurements from the Radiation Assessment Detector of the Mars Science Laboratory. Particle spectra measured between 15 November 2015 and 15 January 2016 and PHITS model results calculated for this time period are compared. Results indicate good agreement between simulated dose rates, proton, neutron and gamma spectra. This work was originally presented at the 1st Mars Space Radiation Modeling Workshop held in 2016 in Boulder, CO. Copyright © 2017. Published by Elsevier Ltd.

Theory of magnetic enhancement in strontium hexaferrite through Zn-Sn pair substitution

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

Liyanage, LSI; Kim, S; Hong, YK

2013-12-01

We study the site occupancy and magnetic properties of Zn-Sn substituted M-type Sr-hexaferrite SrFe12-x(Zn0.5Sn0.5)(x)O-19 with x=1 using first-principles total-energy calculations. We find that in the lowest-energy configuration Zn2+ and Sn4+ ions preferentially occupy the 4f(1) and 4f(2) sites, respectively, in contrast to the model previously suggested by Ghasemi et al. [J. Appl. Phys, 107, 09A734 (2010)], where Zn2+ and Sn4+ ions occupy the 2b and 4f(2) sites. Density-functional theory calculations show that our model has a lower total energy by more than 0.2 eV per unit cell compared to Ghasemi's model. More importantly, the latter does not show an increasemore » in saturation magnetization (M-s) compared to the pure M-type Sr-hexaferrite, in disagreement with the experiment. On the other hand, our model correctly predicts a rapid increase in M-s as well as a decrease in magnetic anisotropy compared to the pure M-type Sr-hexaferrite, consistent with experimental measurements. (c) 2013 Elsevier B.V. All rights reserved.« less

a Physical Parameterization of Snow Albedo for Use in Climate Models.

NASA Astrophysics Data System (ADS)

Marshall, Susan Elaine

The albedo of a natural snowcover is highly variable ranging from 90 percent for clean, new snow to 30 percent for old, dirty snow. This range in albedo represents a difference in surface energy absorption of 10 to 70 percent of incident solar radiation. Most general circulation models (GCMs) fail to calculate the surface snow albedo accurately, yet the results of these models are sensitive to the assumed value of the snow albedo. This study replaces the current simple empirical parameterizations of snow albedo with a physically-based parameterization which is accurate (within +/- 3% of theoretical estimates) yet efficient to compute. The parameterization is designed as a FORTRAN subroutine (called SNOALB) which can be easily implemented into model code. The subroutine requires less then 0.02 seconds of computer time (CRAY X-MP) per call and adds only one new parameter to the model calculations, the snow grain size. The snow grain size can be calculated according to one of the two methods offered in this thesis. All other input variables to the subroutine are available from a climate model. The subroutine calculates a visible, near-infrared and solar (0.2-5 μm) snow albedo and offers a choice of two wavelengths (0.7 and 0.9 mu m) at which the solar spectrum is separated into the visible and near-infrared components. The parameterization is incorporated into the National Center for Atmospheric Research (NCAR) Community Climate Model, version 1 (CCM1), and the results of a five -year, seasonal cycle, fixed hydrology experiment are compared to the current model snow albedo parameterization. The results show the SNOALB albedos to be comparable to the old CCM1 snow albedos for current climate conditions, with generally higher visible and lower near-infrared snow albedos using the new subroutine. However, this parameterization offers a greater predictability for climate change experiments outside the range of current snow conditions because it is physically-based and not tuned to current empirical results.

The use of tetrahedral mesh geometries in Monte Carlo simulation of applicator based brachytherapy dose distributions

NASA Astrophysics Data System (ADS)

Paiva Fonseca, Gabriel; Landry, Guillaume; White, Shane; D'Amours, Michel; Yoriyaz, Hélio; Beaulieu, Luc; Reniers, Brigitte; Verhaegen, Frank

2014-10-01

Accounting for brachytherapy applicator attenuation is part of the recommendations from the recent report of AAPM Task Group 186. To do so, model based dose calculation algorithms require accurate modelling of the applicator geometry. This can be non-trivial in the case of irregularly shaped applicators such as the Fletcher Williamson gynaecological applicator or balloon applicators with possibly irregular shapes employed in accelerated partial breast irradiation (APBI) performed using electronic brachytherapy sources (EBS). While many of these applicators can be modelled using constructive solid geometry (CSG), the latter may be difficult and time-consuming. Alternatively, these complex geometries can be modelled using tessellated geometries such as tetrahedral meshes (mesh geometries (MG)). Recent versions of Monte Carlo (MC) codes Geant4 and MCNP6 allow for the use of MG. The goal of this work was to model a series of applicators relevant to brachytherapy using MG. Applicators designed for 192Ir sources and 50 kV EBS were studied; a shielded vaginal applicator, a shielded Fletcher Williamson applicator and an APBI balloon applicator. All applicators were modelled in Geant4 and MCNP6 using MG and CSG for dose calculations. CSG derived dose distributions were considered as reference and used to validate MG models by comparing dose distribution ratios. In general agreement within 1% for the dose calculations was observed for all applicators between MG and CSG and between codes when considering volumes inside the 25% isodose surface. When compared to CSG, MG required longer computation times by a factor of at least 2 for MC simulations using the same code. MCNP6 calculation times were more than ten times shorter than Geant4 in some cases. In conclusion we presented methods allowing for high fidelity modelling with results equivalent to CSG. To the best of our knowledge MG offers the most accurate representation of an irregular APBI balloon applicator.

Investigation into the performance of different models for predicting stutter.

PubMed

Bright, Jo-Anne; Curran, James M; Buckleton, John S

2013-07-01

In this paper we have examined five possible models for the behaviour of the stutter ratio, SR. These were two log-normal models, two gamma models, and a two-component normal mixture model. A two-component normal mixture model was chosen with different behaviours of variance; at each locus SR was described with two distributions, both with the same mean. The distributions have difference variances: one for the majority of the observations and a second for the less well-behaved ones. We apply each model to a set of known single source Identifiler™, NGM SElect™ and PowerPlex(®) 21 DNA profiles to show the applicability of our findings to different data sets. SR determined from the single source profiles were compared to the calculated SR after application of the models. The model performance was tested by calculating the log-likelihoods and comparing the difference in Akaike information criterion (AIC). The two-component normal mixture model systematically outperformed all others, despite the increase in the number of parameters. This model, as well as performing well statistically, has intuitive appeal for forensic biologists and could be implemented in an expert system with a continuous method for DNA interpretation. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

The Diffusion Simulator - Teaching Geomorphic and Geologic Problems Visually.

ERIC Educational Resources Information Center

Gilbert, R.

1979-01-01

Describes a simple hydraulic simulator based on more complex models long used by engineers to develop approximate solutions. It allows students to visualize non-steady transfer, to apply a model to solve a problem, and to compare experimentally simulated information with calculated values. (Author/MA)

Application of an Integrated Assessment Model to the Kevin Dome site, Montana

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

Nguyen, Minh; Zhang, Ye; Carey, James William

The objectives of the Integrated Assessment Model is to enable the Fault Swarm algorithm in the National Risk Assessment Partnership, ensure faults are working in the NRAP-IAM tool, calculate hypothetical fault leakage in NRAP-IAM, and compare leakage rates to Eclipse simulations.

Final state interactions and inclusive nuclear collisions

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Dubey, Rajendra R.

1993-01-01

A scattering formalism is developed in a multiple scattering model to describe inclusive momentum distributions for high-energy projectiles. The effects of final state interactions on response functions and momentum distributions are investigated. Calculations for high-energy protons that include shell model response functions are compared with experiments.

UAH mathematical model of the variable polarity plasma ARC welding system calculation

NASA Technical Reports Server (NTRS)

Hung, R. J.

1994-01-01

Significant advantages of Variable Polarity Plasma Arc (VPPA) welding process include faster welding, fewer repairs, less joint preparation, reduced weldment distortion, and absence of porosity. A mathematical model is presented to analyze the VPPA welding process. Results of the mathematical model were compared with the experimental observation accomplished by the GDI team.

Comparison of measured direct normal irradiance data to values calculated using the DISC model for Texas Panhandle

USDA-ARS?s Scientific Manuscript database

Direct normal irradiance (DNI) is required in the performance estimation of concentrating solar energy systems. The objective of this paper is to compare measured and modeled DNI data for a site in the Texas Panhandle (Bushland, Texas) to determine the accuracy of the model and where improvements mi...

A large-signal dynamic simulation for the series resonant converter

NASA Technical Reports Server (NTRS)

King, R. J.; Stuart, T. A.

1983-01-01

A simple nonlinear discrete-time dynamic model for the series resonant dc-dc converter is derived using approximations appropriate to most power converters. This model is useful for the dynamic simulation of a series resonant converter using only a desktop calculator. The model is compared with a laboratory converter for a large transient event.

HUMAN BODY SHAPE INDEX BASED ON AN EXPERIMENTALLY DERIVED MODEL OF HUMAN GROWTH

PubMed Central

Lebiedowska, Maria K.; Alter, Katharine E.; Stanhope, Steven J.

2009-01-01

Objectives To test the assumption of geometrically similar growth by developing experimentally derived models of human body growth during the age interval of 5–18 years; to use the derived growth models to establish a new Human Body Shape Index (HBSI) based on natural age related changes in HBS; and to compare various metrics of relative body weight (body mass index, ponderal index, HBSI) in a sample of 5–18 year old children. Study design Non-disabled Polish children (N=847) participated in this descriptive study. To model growth, the best fit between body height (H) and body mass (M) was calculated for each sex with the allometric equation M= miHχ. HBSI and HBSI were calculated separately for girls and boys, using sex-specific values for χ and a general HBSI from combined data. The customary body mass and ponderal indices were calculated and compared to HBSI values. Results The models of growth were M=13.11H2.84 (R2=.90) and M=13.64H2.68 (R2=.91) for girls and boys respectively. HBSI values contained less inherent variability and were influenced least by growth (age and height) than customary indices. Conclusion Age-related growth during childhood is sex-specific and not geometrically similar. Therefore, indices of human body shape formulated from experimentally derived models of human growth are superior to customary geometric similarity-based indices for the characterization of human body shape in children during the formative growth years. PMID:18154897

a Proposed Benchmark Problem for Scatter Calculations in Radiographic Modelling

NASA Astrophysics Data System (ADS)

Jaenisch, G.-R.; Bellon, C.; Schumm, A.; Tabary, J.; Duvauchelle, Ph.

2009-03-01

Code Validation is a permanent concern in computer modelling, and has been addressed repeatedly in eddy current and ultrasonic modeling. A good benchmark problem is sufficiently simple to be taken into account by various codes without strong requirements on geometry representation capabilities, focuses on few or even a single aspect of the problem at hand to facilitate interpretation and to avoid that compound errors compensate themselves, yields a quantitative result and is experimentally accessible. In this paper we attempt to address code validation for one aspect of radiographic modeling, the scattered radiation prediction. Many NDT applications can not neglect scattered radiation, and the scatter calculation thus is important to faithfully simulate the inspection situation. Our benchmark problem covers the wall thickness range of 10 to 50 mm for single wall inspections, with energies ranging from 100 to 500 keV in the first stage, and up to 1 MeV with wall thicknesses up to 70 mm in the extended stage. A simple plate geometry is sufficient for this purpose, and the scatter data is compared on a photon level, without a film model, which allows for comparisons with reference codes like MCNP. We compare results of three Monte Carlo codes (McRay, Sindbad and Moderato) as well as an analytical first order scattering code (VXI), and confront them to results obtained with MCNP. The comparison with an analytical scatter model provides insights into the application domain where this kind of approach can successfully replace Monte-Carlo calculations.

Comparative Risk Predictions of Second Cancers After Carbon-Ion Therapy Versus Proton Therapy

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

Eley, John G., E-mail: jeley@som.umaryland.edu; University of Texas Graduate School of Biomedical Sciences, Houston, Texas; Department of Radiation Oncology, University of Maryland School of Medicine, Baltimore, Maryland

Purpose: This work proposes a theoretical framework that enables comparative risk predictions for second cancer incidence after particle beam therapy for different ion species for individual patients, accounting for differences in relative biological effectiveness (RBE) for the competing processes of tumor initiation and cell inactivation. Our working hypothesis was that use of carbon-ion therapy instead of proton therapy would show a difference in the predicted risk of second cancer incidence in the breast for a sample of Hodgkin lymphoma (HL) patients. Methods and Materials: We generated biologic treatment plans and calculated relative predicted risks of second cancer in the breastmore » by using two proposed methods: a full model derived from the linear quadratic model and a simpler linear-no-threshold model. Results: For our reference calculation, we found the predicted risk of breast cancer incidence for carbon-ion plans-to-proton plan ratio, , to be 0.75 ± 0.07 but not significantly smaller than 1 (P=.180). Conclusions: Our findings suggest that second cancer risks are, on average, comparable between proton therapy and carbon-ion therapy.« less

Comparative Risk Predictions of Second Cancers After Carbon-Ion Therapy Versus Proton Therapy.

PubMed

Eley, John G; Friedrich, Thomas; Homann, Kenneth L; Howell, Rebecca M; Scholz, Michael; Durante, Marco; Newhauser, Wayne D

2016-05-01

This work proposes a theoretical framework that enables comparative risk predictions for second cancer incidence after particle beam therapy for different ion species for individual patients, accounting for differences in relative biological effectiveness (RBE) for the competing processes of tumor initiation and cell inactivation. Our working hypothesis was that use of carbon-ion therapy instead of proton therapy would show a difference in the predicted risk of second cancer incidence in the breast for a sample of Hodgkin lymphoma (HL) patients. We generated biologic treatment plans and calculated relative predicted risks of second cancer in the breast by using two proposed methods: a full model derived from the linear quadratic model and a simpler linear-no-threshold model. For our reference calculation, we found the predicted risk of breast cancer incidence for carbon-ion plans-to-proton plan ratio, , to be 0.75 ± 0.07 but not significantly smaller than 1 (P=.180). Our findings suggest that second cancer risks are, on average, comparable between proton therapy and carbon-ion therapy. Copyright © 2016 Elsevier Inc. All rights reserved.

Comparisons of calculated respiratory tract deposition of particles based on the NCRP/ITRI model and the new ICRP66 model

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

Yeh, Hsu-Chi; Phalen, R.F.; Chang, I.

1995-12-01

The National Council on Radiation Protection and Measurements (NCRP) in the United States and the International Commission on Radiological Protection (ICRP) have been independently reviewing and revising respiratory tract dosimetry models for inhaled radioactive aerosols. The newly proposed NCRP respiratory tract dosimetry model represents a significant change in philosophy from the old ICRP Task Group model. The proposed NCRP model describes respiratory tract deposition, clearance, and dosimetry for radioactive substances inhaled by workers and the general public and is expected to be published soon. In support of the NCRP proposed model, ITRI staff members have been developing computer software. Althoughmore » this software is still incomplete, the deposition portion has been completed and can be used to calculate inhaled particle deposition within the respiratory tract for particle sizes as small as radon and radon progeny ({approximately} 1 nm) to particles larger than 100 {mu}m. Recently, ICRP published their new dosimetric model for the respiratory tract, ICRP66. Based on ICRP66, the National Radiological Protection Board of the UK developed PC-based software, LUDEP, for calculating particle deposition and internal doses. The purpose of this report is to compare the calculated respiratory tract deposition of particles using the NCRP/ITRI model and the ICRP66 model, under the same particle size distribution and breathing conditions. In summary, the general trends of the deposition curves for the two models were similar.« less

Atmospheric Longwave Irradiance Uncertainty: Pyrgeometers Compared to an Absolute Sky-Scanning Radiometer, Atmospheric Emitted Radiance Interferometer, and Radiative Transfer Model Calculations

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

Philipona, J. R.; Dutton, Ellsworth G.; Stoffel, T.

2001-06-04

Because atmospheric longwave radiation is one of the most fundamental elements of an expected climate change, there has been a strong interest in improving measurements and model calculations in recent years. Important questions are how reliable and consistent are atmospheric longwave radiation measurements and calculations and what are the uncertainties? The First International Pyrgeometer and Absolute Sky-scanning Radiometer Comparison, which was held at the Atmospheric Radiation Measurement program's Souther Great Plains site in Oklahoma, answers these questions at least for midlatitude summer conditions and reflects the state of the art for atmospheric longwave radiation measurements and calculations. The 15 participatingmore » pyrgeometers were all calibration-traced standard instruments chosen from a broad international community. Two new chopped pyrgeometers also took part in the comparison. And absolute sky-scanning radiometer (ASR), which includes a pyroelectric detector and a reference blackbody source, was used for the first time as a reference standard instrument to field calibrate pyrgeometers during clear-sky nighttime measurements. Owner-provided and uniformly determined blackbody calibration factors were compared. Remarkable improvements and higher pyrgeometer precision were achieved with field calibration factors. Results of nighttime and daytime pyrgeometer precision and absolute uncertainty are presented for eight consecutive days of measurements, during which period downward longwave irradiance varied between 260 and 420 W m-2. Comparisons between pyrgeometers and the absolute ASR, the atmospheric emitted radiance interferometer, and radiative transfer models LBLRTM and MODTRAN show a surprisingly good agreement of <2 W m-2 for nighttime atmospheric longwave irradiance measurements and calculations.« less

ECOSYS-87: Model calculations of the activity in cattle meat related to deposition time and feeding regimes after a nuclear fallout

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

Riesen, T.K.; Gottofrey, J.; Heiz, H.J.

1996-12-01

The radioecological model ECOSYS087 was used to evaluate the effect of countermeasures for reducing the ingestion dose by eating cattle meat after an accidental release of radioactive material. Calculations were performed using a database adapted to Swiss conditions for the case that (1) contaminated grass or hay is replaced by clean fodder; (2) the last 100 days before slaughter, taking place one year after an accident, only uncontaminated fodder is given; and (3) alternative feeding regimes are chosen. Seasonal effects were considered by doing all calculations for a deposition at each month of the year. Feeding uncontaminated forage 100 dmore » before slaughter (case 2) proved to be the most effective countermeasure and reduced the integrated activity in meat by 90% to 99%. The effect of replacing contaminated grass (case 1) was less uniform and depended strongly on the time a deposition occurred. In this case the reduction was between 50% and 100% one year after deposition. The substitution of contaminated hay (case 1) was less effective compared to the substitution of grass. The choice of alternative feeding regimes (case 1) was less effective compared to the substitution of grass. The choice of alternative feeding regimes (case 3) led to a reduction of the integrated activity of up to 40% one year after deposition. The present model calculations clearly reveal the importance of the seasonality and demonstrate the usefulness of such calculations as a basis for generating countermeasures in decision support systems. 8 refs., 1 fig., 5 tabs.« less

Electronic Structure and Optical Properties of Cu 2ZnGeSe 4. First-Principles Calculations and Vacuum-Ultraviolet Spectroscopic Ellipsometric Studies

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

Choi, Sukgeun; Park, Ji-Sang; Donohue, Andrea

2015-11-19

Cu 2ZnGeSe 4 is of interest for the development of next-generation thin-film photovoltaic technologies. To understand its electronic structure and related fundamental optical properties, we perform first-principles calculations for three structural variations: kesterite, stannite, and primitive-mixed CuAu phases. The calculated data are compared with the room-temperature dielectric functionϵ=ϵ1+iϵ2 spectrum of polycrystalline Cu 2ZnGeSe 4 determined by vacuum-ultraviolet spectroscopic ellipsometry in the photon-energy range of 0.7 to 9.0 eV. Ellipsometric data are modeled with the sum of eight Tauc-Lorentz oscillators, and the best-fit model yields the band-gap and Tauc-gap energies of 1.25 and 1.19 eV, respectively. A comparison of overall peakmore » shapes and relative intensities between experimental spectra and the calculated ϵ data for three structural variations suggests that the sample may not have a pure (ordered) kesterite phase. We found that the complex refractive index N=n+ik, normal-incidence reflectivity R, and absorption coefficients α are calculated from the modeled ϵ spectrum, which are also compared with those of Cu 2ZnSnSe 4 . The spectral features for Cu 2ZnGeSe 4 appear to be weaker and broader than those for Cu 2ZnSnSe 4 , which is possibly due to more structural imperfections presented in Cu 2ZnGeSe 4 than Cu 2ZnSnSe 4 .« less

Ray-tracing in three dimensions for calculation of radiation-dose calculations. Master's thesis

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

Kennedy, D.R.

1986-05-27

This thesis addresses several methods of calculating the radiation-dose distribution for use by technicians or clinicians in radiation-therapy treatment planning. It specifically covers the calculation of the effective pathlength of the radiation beam for use in beam models representing the dose distribution. A two-dimensional method by Bentley and Milan is compared to the method of Strip Trees developed by Duda and Hart and then a three-dimensional algorithm built to perform the calculations in three dimensions. The use of PRISMS conforms easily to the obtained CT Scans and provides a means of only doing two-dimensional ray-tracing while performing three-dimensional dose calculations.more » This method is already being applied and used in actual calculations.« less

Inclusive breakup calculations in angular momentum basis: Application to 7Li+58Ni

NASA Astrophysics Data System (ADS)

Lei, Jin

2018-03-01

The angular momentum basis method is introduced to solve the inclusive breakup problem within the model proposed by Ichimura, Austern, and Vincent [Phys. Rev. C 32, 431 (1985), 10.1103/PhysRevC.32.431]. This method is based on the geometric transformation between different Jacobi coordinates, in which the particle spins can be included in a natural and efficient way. To test the validity of this partial wave expansion method, a benchmark calculation is done comparing with the one given by Lei and Moro [Phys. Rev. C 92, 044616 (2015), 10.1103/PhysRevC.92.044616]. In addition, using the distorted-wave Born approximation version of the IAV model, applications to 7Li+58Ni reactions at energies around Coulomb barrier are presented and compared with available data.

Phenylalanyl-Glycyl-Phenylalanine Tripeptide: A Model System for Aromatic-Aromatic Side Chain Interactions in Proteins

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

Valdes, Haydee; Pluhackova, Kristyna; Hobza, Pavel

The performance of a wide range of quantum chemical calculations for the ab initio study of realistic model systems of aromatic-aromatic side chain interactions in proteins (in particular those π-π interactions occurring between adjacent residues along the protein sequence) is here assessed on the phenylalanyl-glycyl-phenylalanine (FGF) tripeptide. Energies and geometries obtained at different levels of theory are compared with CCSD(T)/CBS benchmark energies and RI-MP2/cc-pVTZ benchmark geometries, respectively. Consequently, a protocol of calculation alternative to the very expensive CCSD(T)/CBS is proposed. In addition to this, the preferred orientation of the Phe aromatic side chains is discussed and compared with previous resultsmore » on the topic.« less

On the TFNS Subgrid Models for Liquid-Fueled Turbulent Combustion

NASA Technical Reports Server (NTRS)

Liu, Nan-Suey; Wey, Thomas

2014-01-01

This paper describes the time-filtered Navier-Stokes (TFNS) approach capable of capturing unsteady flow structures important for turbulent mixing in the combustion chamber and two different subgrid models used to emulate the major processes occurring in the turbulence-chemistry interaction. These two subgrid models are termed as LEM-like model and EUPDF-like model (Eulerian probability density function), respectively. Two-phase turbulent combustion in a single-element lean-direct-injection (LDI) combustor is calculated by employing the TFNS/LEM-like approach as well as the TFNS/EUPDF-like approach. Results obtained from the TFNS approach employing these two different subgrid models are compared with each other, along with the experimental data, followed by more detailed comparison between the results of an updated calculation using the TFNS/LEM-like model and the experimental data.

Capturing nonlocal interaction effects in the Hubbard model: Optimal mappings and limits of applicability

NASA Astrophysics Data System (ADS)

van Loon, E. G. C. P.; Schüler, M.; Katsnelson, M. I.; Wehling, T. O.

2016-10-01

We investigate the Peierls-Feynman-Bogoliubov variational principle to map Hubbard models with nonlocal interactions to effective models with only local interactions. We study the renormalization of the local interaction induced by nearest-neighbor interaction and assess the quality of the effective Hubbard models in reproducing observables of the corresponding extended Hubbard models. We compare the renormalization of the local interactions as obtained from numerically exact determinant quantum Monte Carlo to approximate but more generally applicable calculations using dual boson, dynamical mean field theory, and the random phase approximation. These more approximate approaches are crucial for any application with real materials in mind. Furthermore, we use the dual boson method to calculate observables of the extended Hubbard models directly and benchmark these against determinant quantum Monte Carlo simulations of the effective Hubbard model.

Band structure and orbital character of monolayer MoS2 with eleven-band tight-binding model

NASA Astrophysics Data System (ADS)

Shahriari, Majid; Ghalambor Dezfuli, Abdolmohammad; Sabaeian, Mohammad

2018-02-01

In this paper, based on a tight-binding (TB) model, first we present the calculations of eigenvalues as band structure and then present the eigenvectors as probability amplitude for finding electron in atomic orbitals for monolayer MoS2 in the first Brillouin zone. In these calculations we are considering hopping processes between the nearest-neighbor Mo-S, the next nearest-neighbor in-plan Mo-Mo, and the next nearest-neighbor in-plan and out-of-plan S-S atoms in a three-atom based unit cell of two-dimensional rhombic MoS2. The hopping integrals have been solved in terms of Slater-Koster and crystal field parameters. These parameters are calculated by comparing TB model with the density function theory (DFT) in the high-symmetry k-points (i.e. the K- and Γ-points). In our TB model all the 4d Mo orbitals and the 3p S orbitals are considered and detailed analysis of the orbital character of each energy level at the main high-symmetry points of the Brillouin zone is described. In comparison with DFT calculations, our results of TB model show a very good agreement for bands near the Fermi level. However for other bands which are far from the Fermi level, some discrepancies between our TB model and DFT calculations are observed. Upon the accuracy of Slater-Koster and crystal field parameters, on the contrary of DFT, our model provide enough accuracy to calculate all allowed transitions between energy bands that are very crucial for investigating the linear and nonlinear optical properties of monolayer MoS2.

SU-E-T-36: A GPU-Accelerated Monte-Carlo Dose Calculation Platform and Its Application Toward Validating a ViewRay Beam Model

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

Wang, Y; Mazur, T; Green, O

Purpose: To build a fast, accurate and easily-deployable research platform for Monte-Carlo dose calculations. We port the dose calculation engine PENELOPE to C++, and accelerate calculations using GPU acceleration. Simulations of a Co-60 beam model provided by ViewRay demonstrate the capabilities of the platform. Methods: We built software that incorporates a beam model interface, CT-phantom model, GPU-accelerated PENELOPE engine, and GUI front-end. We rewrote the PENELOPE kernel in C++ (from Fortran) and accelerated the code on a GPU. We seamlessly integrated a Co-60 beam model (obtained from ViewRay) into our platform. Simulations of various field sizes and SSDs using amore » homogeneous water phantom generated PDDs, dose profiles, and output factors that were compared to experiment data. Results: With GPU acceleration using a dated graphics card (Nvidia Tesla C2050), a highly accurate simulation – including 100*100*100 grid, 3×3×3 mm3 voxels, <1% uncertainty, and 4.2×4.2 cm2 field size – runs 24 times faster (20 minutes versus 8 hours) than when parallelizing on 8 threads across a new CPU (Intel i7-4770). Simulated PDDs, profiles and output ratios for the commercial system agree well with experiment data measured using radiographic film or ionization chamber. Based on our analysis, this beam model is precise enough for general applications. Conclusions: Using a beam model for a Co-60 system provided by ViewRay, we evaluate a dose calculation platform that we developed. Comparison to measurements demonstrates the promise of our software for use as a research platform for dose calculations, with applications including quality assurance and treatment plan verification.« less

Confirmation of a realistic reactor model for BNCT dosimetry at the TRIGA Mainz

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

Ziegner, Markus, E-mail: Markus.Ziegner.fl@ait.ac.at; Schmitz, Tobias; Hampel, Gabriele

2014-11-01

Purpose: In order to build up a reliable dose monitoring system for boron neutron capture therapy (BNCT) applications at the TRIGA reactor in Mainz, a computer model for the entire reactor was established, simulating the radiation field by means of the Monte Carlo method. The impact of different source definition techniques was compared and the model was validated by experimental fluence and dose determinations. Methods: The depletion calculation code ORIGEN2 was used to compute the burn-up and relevant material composition of each burned fuel element from the day of first reactor operation to its current core. The material composition ofmore » the current core was used in a MCNP5 model of the initial core developed earlier. To perform calculations for the region outside the reactor core, the model was expanded to include the thermal column and compared with the previously established ATTILA model. Subsequently, the computational model is simplified in order to reduce the calculation time. Both simulation models are validated by experiments with different setups using alanine dosimetry and gold activation measurements with two different types of phantoms. Results: The MCNP5 simulated neutron spectrum and source strength are found to be in good agreement with the previous ATTILA model whereas the photon production is much lower. Both MCNP5 simulation models predict all experimental dose values with an accuracy of about 5%. The simulations reveal that a Teflon environment favorably reduces the gamma dose component as compared to a polymethyl methacrylate phantom. Conclusions: A computer model for BNCT dosimetry was established, allowing the prediction of dosimetric quantities without further calibration and within a reasonable computation time for clinical applications. The good agreement between the MCNP5 simulations and experiments demonstrates that the ATTILA model overestimates the gamma dose contribution. The detailed model can be used for the planning of structural modifications in the thermal column irradiation channel or the use of different irradiation sites than the thermal column, e.g., the beam tubes.« less