Sample records for calculation methods

  1. Methods for Melting Temperature Calculation (United States)

    Hong, Qi-Jun

    Melting temperature calculation has important applications in the theoretical study of phase diagrams and computational materials screenings. In this thesis, we present two new methods, i.e., the improved Widom's particle insertion method and the small-cell coexistence method, which we developed in order to capture melting temperatures both accurately and quickly. We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments. We propose the small-cell coexistence method based on the statistical analysis of small-size coexistence MD simulations. It eliminates the risk of a metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated melting points. The method converges to the exact result in the limit of a large system size. An accuracy within 100 K in melting temperature is usually achieved when the simulation contains more than 100 atoms. DFT examples of Tantalum, high-pressure Sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which

  2. Friction and wear calculation methods

    CERN Document Server

    Kragelsky, I V; Kombalov, V S


    Friction and Wear: Calculation Methods provides an introduction to the main theories of a new branch of mechanics known as """"contact interaction of solids in relative motion."""" This branch is closely bound up with other sciences, especially physics and chemistry. The book analyzes the nature of friction and wear, and some theoretical relationships that link the characteristics of the processes and the properties of the contacting bodies essential for practical application of the theories in calculating friction forces and wear values. The effect of the environment on friction and wear is a

  3. Pile Load Capacity – Calculation Methods

    Directory of Open Access Journals (Sweden)

    Wrana Bogumił


    Full Text Available The article is a review of the current problems of the foundation pile capacity calculations. The article considers the main principles of pile capacity calculations presented in Eurocode 7 and other methods with adequate explanations. Two main methods are presented: α – method used to calculate the short-term load capacity of piles in cohesive soils and β – method used to calculate the long-term load capacity of piles in both cohesive and cohesionless soils. Moreover, methods based on cone CPTu result are presented as well as the pile capacity problem based on static tests.

  4. Simple Calculation Programs for Biology Immunological Methods

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Simple Calculation Programs for Biology Immunological Methods. Computation of Ab/Ag Concentration from EISA data. Graphical Method; Raghava et al., 1992, J. Immuno. Methods 153: 263. Determination of affinity of Monoclonal Antibody. Using non-competitive ...

  5. Simple Calculation Programs for Biology Other Methods

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Simple Calculation Programs for Biology Other Methods. Hemolytic potency of drugs. Raghava et al., (1994) Biotechniques 17: 1148. FPMAP: methods for classification and identification of microorganisms 16SrRNA. graphical display of restriction and fragment map of ...

  6. Biases for current FFTF calculational methods

    Energy Technology Data Exchange (ETDEWEB)

    Ombrellaro, P.A.; Bennett, R.A.; Daughtry, J.W.; Dobbin, K.D.; Harris, R.A.; Nelson, J.V.; Peterson, R.E.; Rothrock, R.B.


    Uncertainties in nuclear data and approximate calculational methods used in safety design, and operational support of a reactor yield biased as well as uncertain results. Experimentally based biases for use in Fast Flux Test Facility (FFTF) core calculations have been evaluated and are presented together with a description of calculational methods. Experimental data for these evaluations were obtained from an Engineering Mockup Critical (EMC) of the FFTF core built at the Argonne National Laboratory (ANL). The experiments were conceived and planned by the Hanford Engineering Development Laboratory (HEDL) in cooperation with the Westinghouse Advanced Reactors Division (WARD) and ANL personnel, and carried out by the ANL staff. All experiments were designed specifically to provide data for evaluation of current FFTF core calculational methods. These comprehensive experiments were designed to allow simultaneous evaluations of biases and uncertainties in calculated reactivities, fuel sub-assembly and material reactivity worths, small sample worths, absorber rod worths, spatial fission rate distributions, power tilting effects and spatial neutron spectra. Modified source multiplication and reactivity anomaly methods have also been evaluated. Uncertainties in the biases have been established and are sufficiently small to attain a high degree of confidence in the design, safety and operational aspects of the FFTF core.

  7. Comparative Study of Daylighting Calculation Methods

    Directory of Open Access Journals (Sweden)

    Mandala Ariani


    Full Text Available The aim of this study is to assess five daylighting calculation method commonly used in architectural study. The methods used include hand calculation methods (SNI/DPMB method and BRE Daylighting Protractors, scale models studied in an artificial sky simulator and computer programs using Dialux and Velux lighting software. The test room is conditioned by the uniform sky conditions, simple room geometry with variations of the room reflectance (black, grey, and white color. The analyses compared the result (including daylight factor, illumination, and coefficient of uniformity value and examines the similarity and contrast the result different. The color variations trial is used to analyses the internally reflection factor contribution to the result.

  8. A New Iterative Method to Calculate [pi (United States)

    Dion, Peter; Ho, Anthony


    For at least 2000 years people have been trying to calculate the value of [pi], the ratio of the circumference to the diameter of a circle. People know that [pi] is an irrational number; its decimal representation goes on forever. Early methods were geometric, involving the use of inscribed and circumscribed polygons of a circle. However, real…

  9. Calculation methods of the nuclear characteristics


    Dubovichenko, S. B.


    In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only central, but also tensor component, are presented. Are given the descriptions of the mathematical numerical calculation methods and computer programs in the algorithmic language "BASIC" for "Turbo Basic" of firm "Borland" for the computers of the type IBM PC AT...

  10. Methods for Calculating Empires in Quasicrystals

    Directory of Open Access Journals (Sweden)

    Fang Fang


    Full Text Available This paper reviews the empire problem for quasiperiodic tilings and the existing methods for generating the empires of the vertex configurations in quasicrystals, while introducing a new and more efficient method based on the cut-and-project technique. Using Penrose tiling as an example, this method finds the forced tiles with the restrictions in the high dimensional lattice (the mother lattice that can be cut-and-projected into the lower dimensional quasicrystal. We compare our method to the two existing methods, namely one method that uses the algorithm of the Fibonacci chain to force the Ammann bars in order to find the forced tiles of an empire and the method that follows the work of N.G. de Bruijn on constructing a Penrose tiling as the dual to a pentagrid. This new method is not only conceptually simple and clear, but it also allows us to calculate the empires of the vertex configurations in a defected quasicrystal by reversing the configuration of the quasicrystal to its higher dimensional lattice, where we then apply the restrictions. These advantages may provide a key guiding principle for phason dynamics and an important tool for self error-correction in quasicrystal growth.

  11. Group Contribution Methods for Phase Equilibrium Calculations. (United States)

    Gmehling, Jürgen; Constantinescu, Dana; Schmid, Bastian


    The development and design of chemical processes are carried out by solving the balance equations of a mathematical model for sections of or the whole chemical plant with the help of process simulators. For process simulation, besides kinetic data for the chemical reaction, various pure component and mixture properties are required. Because of the great importance of separation processes for a chemical plant in particular, a reliable knowledge of the phase equilibrium behavior is required. The phase equilibrium behavior can be calculated with the help of modern equations of state or g(E)-models using only binary parameters. But unfortunately, only a very small part of the experimental data for fitting the required binary model parameters is available, so very often these models cannot be applied directly. To solve this problem, powerful predictive thermodynamic models have been developed. Group contribution methods allow the prediction of the required phase equilibrium data using only a limited number of group interaction parameters. A prerequisite for fitting the required group interaction parameters is a comprehensive database. That is why for the development of powerful group contribution methods almost all published pure component properties, phase equilibrium data, excess properties, etc., were stored in computerized form in the Dortmund Data Bank. In this review, the present status, weaknesses, advantages and disadvantages, possible applications, and typical results of the different group contribution methods for the calculation of phase equilibria are presented.

  12. Statistical Methods for Base Inflation Calculation

    Directory of Open Access Journals (Sweden)

    Ion Partachi


    Full Text Available The purposes of the given research are the analysis of four alternative methods of measurement of base inflation and a choice of the parameter most precisely reflecting an actual inflationary trend in the Republic of Moldova. The estimation of the fact sheet on inflation in the Republic of Moldova is made with application of the approach based on methods of the statistical analysis, in particular: exclusion method, trimmed means method, standard deviation trimmed means method, percentile method.

  13. Deconstructing Calculation Methods, Part 3: Multiplication (United States)

    Thompson, Ian


    In this third of a series of four articles, the author deconstructs the primary national strategy's approach to written multiplication. The approach to multiplication, as set out on pages 12 to 15 of the primary national strategy's "Guidance paper" "Calculation" (DfES, 2007), is divided into six stages: (1) mental…

  14. Computational methods for probability of instability calculations (United States)

    Wu, Y.-T.; Burnside, O. H.


    This paper summarizes the development of the methods and a computer program to compute the probability of instability of a dynamic system than can be represented by a system of second-order ordinary linear differential equations. Two instability criteria based upon the roots of the characteristics equation or Routh-Hurwitz test functions are investigated. Computational methods based on system reliability analysis methods and importance sampling concepts are proposed to perform efficient probabilistic analysis. Numerical examples are provided to demonstrate the methods.

  15. Soil structure interaction calculations: a comparison of methods

    Energy Technology Data Exchange (ETDEWEB)

    Wight, L.; Zaslawsky, M.


    Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes.

  16. Advanced Computational Methods for Monte Carlo Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Forrest B. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)


    This course is intended for graduate students who already have a basic understanding of Monte Carlo methods. It focuses on advanced topics that may be needed for thesis research, for developing new state-of-the-art methods, or for working with modern production Monte Carlo codes.


    Directory of Open Access Journals (Sweden)

    Sebastian UNGUREANU


    Full Text Available Cost information system plays an important role in every organization in the decision making process. An important task of management is ensuring control of the operations, processes, sectors, and not ultimately on costs. Although in achieving the objectives of an organization compete more control systems (production control, quality control, etc., the cost information system is important because monitors results of the other. Detailed analysis of costs, production cost calculation, quantification of losses, estimate the work efficiency provides a solid basis for financial control. Knowledge of the costs is a decisive factor in taking decisions and planning future activities. Managers are concerned about the costs that will appear in the future, their level underpinning the supply and production decisions as well as price policy. An important factor is the efficiency of cost information system in such a way that the information provided by it may be useful for decisions and planning of the work.

  18. New method for calculation of integral characteristics of thermal plumes

    DEFF Research Database (Denmark)


    A method for calculation of integral characteristics of thermal plumes is proposed. The method allows for determination of the integral parameters of plumes based on speed measurements performed with omnidirectional low velocity thermoanemometers. The method includes a procedure for calculation...... occupant. The improvement in calculation of the characteristics of the thermal plume achieved with the developed method, in comparison with methods used and reported in the literature, is demonstrated....

  19. Deconstructing Calculation Methods, Part 4: Division (United States)

    Thompson, Ian


    In the final article of a series of four, the author deconstructs the primary national strategy's approach to written division. The approach to division is divided into five stages: (1) mental division using partition; (2) short division of TU / U; (3) "expanded" method for HTU / U; (4) short division of HTU / U; and (5) long division.…

  20. Enhanced Method for Cavity Impedance Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Frank Marhauser, Robert Rimmer, Kai Tian, Haipeng Wang


    With the proposal of medium to high average current accelerator facilities the demand for cavities with extremely low Higher Order Mode (HOM) impedances is increasing. Modern numerical tools are still under development to more thoroughly predict impedances that need to take into account complex absorbing boundaries and lossy materials. With the usually large problem size it is preferable to utilize massive parallel computing when applicable and available. Apart from such computational issues, we have developed methods using available computer resources to enhance the information that can be extracted from a cavities? wakefield computed in time domain. In particular this is helpful for a careful assessment of the extracted RF power and the mitigation of potential beam break-up or emittance diluting effects, a figure of merit for the cavity performance. The method is described as well as an example of its implementation.

  1. Nodal methods in numerical reactor calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hennart, J.P. [UNAM, IIMAS, A.P. 20-726, 01000 Mexico D.F. (Mexico)]. e-mail:; Valle, E. del [National Polytechnic Institute, School of Physics and Mathematics, Department of Nuclear Engineering, Mexico, D.F. (Mexico)


    The present work describes the antecedents, developments and applications started in 1972 with Prof. Hennart who was invited to be part of the staff of the Nuclear Engineering Department at the School of Physics and Mathematics of the National Polytechnic Institute. Since that time and up to 1981, several master theses based on classical finite element methods were developed with applications in point kinetics and in the steady state as well as the time dependent multigroup diffusion equations. After this period the emphasis moved to nodal finite elements in 1, 2 and 3D cartesian geometries. All the thesis were devoted to the numerical solution of the neutron multigroup diffusion and transport equations, few of them including the time dependence, most of them related with steady state diffusion equations. The main contributions were as follows: high order nodal schemes for the primal and mixed forms of the diffusion equations, block-centered finite-differences methods, post-processing, composite nodal finite elements for hexagons, and weakly and strongly discontinuous schemes for the transport equation. Some of these are now being used by several researchers involved in nuclear fuel management. (Author)

  2. Quantum Monte Carlo diagonalization method as a variational calculation

    Energy Technology Data Exchange (ETDEWEB)

    Mizusaki, Takahiro; Otsuka, Takaharu [Tokyo Univ. (Japan). Dept. of Physics; Honma, Michio


    A stochastic method for performing large-scale shell model calculations is presented, which utilizes the auxiliary field Monte Carlo technique and diagonalization method. This method overcomes the limitation of the conventional shell model diagonalization and can extremely widen the feasibility of shell model calculations with realistic interactions for spectroscopic study of nuclear structure. (author)

  3. Multi-loop calculations: numerical methods and applications (United States)

    Borowka, S.; Heinrich, G.; Jahn, S.; Jones, S. P.; Kerner, M.; Schlenk, J.


    We briefly review numerical methods for calculations beyond one loop and then describe new developments within the method of sector decomposition in more detail. We also discuss applications to two-loop integrals involving several mass scales.

  4. Calculation of transonic flows using an extended integral equation method (United States)

    Nixon, D.


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

  5. Approximate design calculation methods for radiation streaming in shield irregularities

    Energy Technology Data Exchange (ETDEWEB)

    Miura, Toshimasa; Hirao, Yoshihiro [Ship Research Inst., Mitaka, Tokyo (Japan); Yoritsune, Tsutomu


    Investigation and assessment are made for approximate design calculation methods of radiation streaming in shield irregularities. Investigation is made for (1) source, (2) definition of streaming radiation components, (3) calculation methods of streaming radiation, (4) streaming formulas for each irregularity, (5) difficulties in application of streaming formulas, etc. Furthermore, investigation is made for simple calculation codes and albedo data. As a result, it is clarified that streaming calculation formulas are not enough to cover various irregularities and their accuracy or application limit is not sufficiently clear. Accurate treatment is not made in the formulas with respect to the radiation behavior for slant incidence, bend part, offset etc., that results in too much safety factors in the design calculation and distrust of the streaming calculation. To overcome the state and improve the accuracy of the design calculation for shield irregularities, it is emphasized to assess existing formulas and develop better formulas based on systematic experimental studies. (author)


    Directory of Open Access Journals (Sweden)

    V. F. Ivankov


    Full Text Available Based on the example of the reactor without steel, type ROM-510/26 with electromagnetic shields, verification of analytical and numeral finite-element methods is carried out by the calculation results comparison. For the purpose of corrected analytical calculation, horizontal and vertical shields of the reactor are represented by the system of shortcircuited elements to consider their final dimensions. Calculation is performed as to their inductances, distribution of currents and losses in the shields, magnetic-field and losses in winding, calculation of winding heating by means of the «overheating» empirical method. It is illustrated that analytical calculations correspond to the researches using numeral methods of the electromagnetic and thermal CFD-analysis with sufficient accuracy. For the purpose of practical application in industrial designing of the equipment, the methods with approved and checked measurement results are recommended

  7. Stellarator expansion methods for MHD equilibrium and stability calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lynch, V.E.; Charlton, L.A.; Hicks, H.R.; Holmes, J.A.; Carreras, B.A.; Hender, T.C.; Garcia, L.


    Two methods for performing stellarator expansion, or average method, MHD calculations are described. The first method includes the calculation of vacuum, equilibrium, and stability, using the Greene and Johnson stellarator expansion in which the equilibrium is reduced to a 2-D problem by averaging over the geometric toroidal angle in real space coordinates. In the second method, the average is performed in a system of vacuum magnetic coordinates. Both methods are implemented to utilize realistic vacuum field information, making them applicable to configuration studies and machine design, as well as to basic research. Illustrative examples are presented to detail the sensitivities of the calculations to physical parameters and to show numerical convergence and the comparison of these methods with each other and with other methods.


    Directory of Open Access Journals (Sweden)

    Florin-Constantin DIMA


    Full Text Available The cost of production has as its starting point the purchase cost of raw materials and consumables, as well as their processing cost and the calculation of the production cost involves complex aspects. This article is based on the two major concepts of costs calculation, namely the concept of full costs and the concept of partial costs, and it analyses the direct-costing calculation method. Necessity of the Development of calculation methods to ensure rapid determination of the cost of production, and the establishment of indicators broad spectrum of information necessary for making decisions to streamline a business activity conducted by direct-costing method. Direct-costing method appeared in the U.S. for the first time in 1934 (applied by Jonathan Harris and G. Charter Harrison. Subsequently, this method was applied to European countries (England, France, Germany etc.. We stopped on this method because it is considered a modern method of costing. Therefore, we analyzed both advantages and limitations of the method in question

  9. A calculation method of cracking moment for the high strength ...

    Indian Academy of Sciences (India)

    Abstract. In this study, a method is given to calculate cracking moments of high strength reinforced concrete beams under the effect of pure torsion. To determine the method, both elastic and plastic theories were used. In this method, dimensions of beam cross-section were considered besides stirrup and longitudinal ...

  10. A calculation method of cracking moment for the high strength ...

    Indian Academy of Sciences (India)

    In this study, a method is given to calculate cracking moments of high strength reinforced concrete beams under the effect of pure torsion. To determine the method, both elastic and plastic theories were used. In this method, dimensions of beam cross-section were considered besides stirrup and longitudinal reinforcements.

  11. Efficient Calculation of Near Fields in the FDTD Method

    DEFF Research Database (Denmark)

    Franek, Ondrej


    When calculating frequency-domain near fields by the FDTD method, almost 50 % reduction in memory and CPU operations can be achieved if only E-fields are stored during the main time-stepping loop and H-fields computed later. An improved method of obtaining the H-fields from Faraday's Law is prese......When calculating frequency-domain near fields by the FDTD method, almost 50 % reduction in memory and CPU operations can be achieved if only E-fields are stored during the main time-stepping loop and H-fields computed later. An improved method of obtaining the H-fields from Faraday's Law...

  12. Comparison of MCNPX and Albedo method in criticality calculation

    Energy Technology Data Exchange (ETDEWEB)

    Cunha, Victor L. Lassance; Rebello, Wilson F.; Cabral, Ronaldo G.; Melo, Fernando da S., E-mail:, E-mail:, E-mail: cabral@ime.eb.b, E-mail: [Instituto Militar de Engenharia (IME), Rio de Janeiro, RJ (Brazil). Secao de Engenharia Nuclear; Silva, Ademir X. da, E-mail: ademir@con.ufrj.b [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Centro de Tecnologia. Programa de Engenharia Nuclear


    This study aims to conduct a computer simulation that will calculate the reactivity of a homogeneous reactor and compare the results with the calculations made by the albedo method. The simulation will be developed using the MCNPX. The study compared the results calculated for a hypothetical reactor by the albedo method for four groups of energy with those obtained by the MCNPX simulation. The design of the reactor is spherical and homogeneous with a reflector of finite thickness. The value obtained for the neutron effective multiplication factor - k{sub eff} will be compared. Different situations were simulated in order to obtain results closer to the compared method and reality. The was Good consistency could be noticed between the calculated results. (author)

  13. Classical Methods and Calculation Algorithms for Determining Lime Requirements

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    André Guarçoni

    Full Text Available ABSTRACT The methods developed for determination of lime requirements (LR are based on widely accepted principles. However, the formulas used for calculation have evolved little over recent decades, and in some cases there are indications of their inadequacy. The aim of this study was to compare the lime requirements calculated by three classic formulas and three algorithms, defining those most appropriate for supplying Ca and Mg to coffee plants and the smaller possibility of causing overliming. The database used contained 600 soil samples, which were collected in coffee plantings. The LR was estimated by the methods of base saturation, neutralization of Al3+, and elevation of Ca2+ and Mg2+ contents (two formulas and by the three calculation algorithms. Averages of the lime requirements were compared, determining the frequency distribution of the 600 lime requirements (LR estimated through each calculation method. In soils with low cation exchange capacity at pH 7, the base saturation method may fail to adequately supply the plants with Ca and Mg in many situations, while the method of Al3+ neutralization and elevation of Ca2+ and Mg2+ contents can result in the calculation of application rates that will increase the pH above the suitable range. Among the methods studied for calculating lime requirements, the algorithm that predicts reaching a defined base saturation, with adequate Ca and Mg supply and the maximum application rate limited to the H+Al value, proved to be the most efficient calculation method, and it can be recommended for use in numerous crops conditions.

  14. Pressure algorithm for elliptic flow calculations with the PDF method (United States)

    Anand, M. S.; Pope, S. B.; Mongia, H. C.


    An algorithm to determine the mean pressure field for elliptic flow calculations with the probability density function (PDF) method is developed and applied. The PDF method is a most promising approach for the computation of turbulent reacting flows. Previous computations of elliptic flows with the method were in conjunction with conventional finite volume based calculations that provided the mean pressure field. The algorithm developed and described here permits the mean pressure field to be determined within the PDF calculations. The PDF method incorporating the pressure algorithm is applied to the flow past a backward-facing step. The results are in good agreement with data for the reattachment length, mean velocities, and turbulence quantities including triple correlations.

  15. Approximating Sievert Integrals to Monte Carlo Methods to calculate ...

    African Journals Online (AJOL)

    Radiation dose rates along the transverse axis of a miniature P192PIr source were calculated using Sievert Integral (considered simple and inaccurate), and by the sophisticated and accurate Monte Carlo method. Using data obt-ained by the Monte Carlo method as benchmark and applying least squares regression curve ...

  16. Viscous-Inviscid Interaction Method for Wing Calculations

    NARCIS (Netherlands)

    Coenen, Edith G.M.; Veldman, Arthur E.P.; Patrianakos, George


    A quasi-simultaneous viscous-inviscid coupling method is developed for the calculation of three-dimensional steady incompressible flow over transport wing configurations. The external inviscid flow is computed with a constant-potential (Dirichlet) panel method, constructed from a constant source and

  17. Optimization method for quantitative calculation of clay minerals in soil

    Indian Academy of Sciences (India)

    In this study, an attempt was made to propose an optimization method for the quantitative determination of clay minerals in soil based on bulk chemical composition data. The fundamental principles and processes of the calculation are elucidated. Some samples were used for reliability verification of the method and the ...

  18. Method of calculation of exhaust gases emissions of biogas engine


    Абрамчук, Ф. И.; Кабанов, А. Н.; Петров, Н. В.


    In article has been presented method allows to calculate content of harmful chemical species in exhaust gases of biogas engine. To determine the equilibrium composition of internal combustion engine with spark ignition is proposed to use a system of 10 equations with 10 unknowns based on six chemical reactions, 3 equations of material balance and Dalton’s law equation. The technique of algebraic solutions of system of nonlinear equations has been proposed. Comparison of results of calculation...

  19. Green function method for calculating properties of static magnetic fields. (United States)

    Engström, S


    Given complete information about the normal component of a magnetic field in a plane, it is possible to directly calculate all aspects of the field at any point in a source-free, homogeneous volume above that plane. The magnetic scalar potential, the magnetic field, and its gradient have direct representations as integrals of the boundary data. This paper provides a Green function method for this problem, as well as examples of such calculations. Copyright 2001 Wiley-Liss, Inc.

  20. Simplified hourly method to calculate summer temperatures in dwellings

    DEFF Research Database (Denmark)

    Mortensen, Lone Hedegaard; Aggerholm, Søren


    :2008 but with further simplifications. The method is used for calculating room temperatures for all hours of a reference year. It is essential that the simplified method is able to predict the temperature in the room with the highest heat load. The heat load is influenced by the solar load, internal load, ventilation...... with an ordinary distribution of windows and a “worst” case where the window area facing south and west was increased by more than 60%. The simplified method used Danish weather data and only needs information on transmission losses, thermal mass, surface contact, internal load, ventilation scheme and solar load......The objective of this study was to develop a method for hourly calculation of the operating temperature in order to evaluate summer comfort in dwellings to help improve building design. A simplified method was developed on the basis of the simple hourly method of the standard ISO 13790...


    Directory of Open Access Journals (Sweden)

    A. I. Akaev


    Full Text Available This paper presents a simplified method of calculating the optimal regimes of the fountain and the pumping exploitation of geothermal wells, reducing scaling and corrosion during operation. Comparative characteristics to quantify the heat of formation for these methods of operation under the same pressure at the wellhead. The problem is solved graphic-analytical method based on a balance of pressure in the well with the heat pump. 

  2. Shape integral method for magnetospheric shapes. [boundary layer calculations (United States)

    Michel, F. C.


    A method is developed for calculating the shape of any magnetopause to arbitrarily high precision. The method uses an integral equation which is evaluated for a trial shape. The resulting values of the integral equation as a function of auxiliary variables indicate how close one is to the desired solution. A variational method can then be used to improve the trial shape. Some potential applications are briefly mentioned.

  3. Modifying and Accelerating the Method of Moments Calculation


    René Harťanský; Viktor Smieško; Michal Rafaj


    This manuscript deals with optimizing the numerical method called the method of moments (MoM). This method is widely utilized for field computation of 3D structures. MoM is exploited in hydraulics as well as in the electromagnetic field theory. Emphasis is put on minimizing calculations necessary for constructing a system of linear equations exploiting symmetry or similarity of elements of geometric structure. The manuscript also contains a comparison of computing times using standard MoM and...

  4. Load calculation methods for offshore wind turbine foundations

    DEFF Research Database (Denmark)

    Passon, Patrik; Branner, Kim


    is given to jacket-type foundations, the methods are considered applicable for other bottom-mounted foundation types as well. All load calculation methods are applied and evaluated for an exemplarily fatigue design scenario from the perspective of an FD in order to establish more confidence......Calculation of design loads for offshore wind turbine (OWT) foundations is typically performed in a joint effort between wind turbine manufactures and foundation designers (FDs). Ideally, both parties would apply the same fully integrated design tool and model for that purpose. However...... turbine manufacturer provides the FD with dynamic responses obtained from aeroelastic simulations at a predefined interface. These responses are subsequently expanded to the corresponding dynamic responses in all structural parts of the foundation. In this article, a novel load calculation method...

  5. IDA: An implicit, parallelizable method for calculating drainage area (United States)

    Richardson, Alan; Hill, Christopher N.; Perron, J. Taylor


    Models of landscape evolution or hydrological processes typically depend on the accurate determination of upslope drainage area from digital elevation data, but such calculations can be very computationally demanding when applied to high-resolution topographic data. To overcome this limitation, we propose calculating drainage area in an implicit, iterative manner using linear solvers. The basis of this method is a recasting of the flow routing problem as a sparse system of linear equations, which can be solved using established computational techniques. This approach is highly parallelizable, enabling data to be spread over multiple computer processors. Good scalability is exhibited, rendering it suitable for contemporary high-performance computing architectures with many processors, such as graphics processing units (GPUs). In addition, the iterative nature of the computational algorithms we use to solve the linear system creates the possibility of accelerating the solution by providing an initial guess, making the method well suited to iterative calculations such as numerical landscape evolution models. We compare this method with a previously proposed parallel drainage area algorithm and present several examples illustrating its advantages, including a continent-scale flow routing calculation at 3 arc sec resolution, improvements to models of fluvial sediment yield, and acceleration of drainage area calculations in a landscape evolution model. We additionally describe a modification that allows the method to be used for parallel basin delineation.

  6. Study on numerical calculation method for hydrodynamic parameters of WEC

    Directory of Open Access Journals (Sweden)

    Lijiao Shen


    Full Text Available For the effect of hydrodynamic parameters on the dynamic performance of wave energy devices is very significant, these parameters must be considered carefully when adjusting dynamic characteristics of devices. On the other hand calculating hydrodynamic parameter of devices accurately can guarantee rational dynamic property parameter adjustment. By using CFD technique and considering the definition of hydrodynamic parameters, the phase relationship between added mass and damp as well as the equation of forces, one new calculation method of hydrodynamic parameter was presented. Finally one example demonstrated the effectiveness of the new analysis method presented in this paper.

  7. Fast calculation method for computer-generated cylindrical holograms. (United States)

    Yamaguchi, Takeshi; Fujii, Tomohiko; Yoshikawa, Hiroshi


    Since a general flat hologram has a limited viewable area, we usually cannot see the other side of a reconstructed object. There are some holograms that can solve this problem. A cylindrical hologram is well known to be viewable in 360 deg. Most cylindrical holograms are optical holograms, but there are few reports of computer-generated cylindrical holograms. The lack of computer-generated cylindrical holograms is because the spatial resolution of output devices is not great enough; therefore, we have to make a large hologram or use a small object to fulfill the sampling theorem. In addition, in calculating the large fringe, the calculation amount increases in proportion to the hologram size. Therefore, we propose what we believe to be a new calculation method for fast calculation. Then, we print these fringes with our prototype fringe printer. As a result, we obtain a good reconstructed image from a computer-generated cylindrical hologram.

  8. Application to radiation damage simulation calculation of Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Aruga, Takeo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment


    Recent progress in Monte Carlo calculation for radiation damage simulation of structural materials to be used in fast breeder reactors or thermonuclear fusion reactors under energetic neutron or charged particle bombardment is reviewed. Specifically usefulness of employing Monte Carlo methods in molecular dynamics calculations to understand mechanical properties change such as dimensional change, strength, creep, fatigue, corrosion, and crack growth of materials under irradiation on the basis of atomic collision processes is stressed. Structure and spatial distribution of point defects in iron, gold, or cooper as demonstrative examples at several hundreds of ps after the movement of primary knock-on atom (PKA) takes place are calculated as a function of PKA energy. The results are compared with those obtained by the method developed by Norgett, Robinson and Torrens and the usefulness is discussed. (S. Ohno)

  9. A deterministic method to calculate the radiation spectra of nuclides. (United States)

    Stepanek, J


    Recently, the computer program IMRDEC has been developed to determine the radiation spectra due to a single atomic-subshell ionisation of a stable atom by a particle, or due to the atomic deexcitation or decay of nuclides. The data needed to describe the deexcitation or decay scheme are obtained from the Evaluated Nuclear Structure Data File (ENSDF) maintained at Brookhaven National Laboratory; this results in the simplest possible input specification. The atomic data as well as the atomic relaxation probabilities are taken from the Evaluated Atomic Data Library (EADL) from Lawrence Livermore National Laboratory. The program IMRDEC calculates the radiation spectra (inclusively the atomic relaxation cascades) deterministically rather than by the Monte Carlo method; this results in much shorter calculational time per nuclide. Since many assumptions still have to be made in determining the atomic relaxation probabilities and in calculating the atomic relaxation, the deterministic method seems to be a small source of inaccuracy.

  10. Comparative Study of the Volumetric Methods Calculation Using GNSS Measurements (United States)

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


    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.

  11. The convolution method for calculations of local densities of states

    Energy Technology Data Exchange (ETDEWEB)

    Losev, A [Bulgarian Academy of Sciences, Institute of General and Inorganic Chemistry, 11 G Bonchev street, Sofia (Bulgaria)


    The convolution method for the calculation of local densities of states is presented more thoroughly along with its expression in terms of Green functions. This constructive approach allows us to produce results for a higher dimensionality from lower-dimensional parts. Its applications and different aspects are discussed for some simple cases.

  12. LEGO-Method--New Strategy for Chemistry Calculation (United States)

    Molnar, Jozsef; Molnar-Hamvas, Livia


    The presented strategy of chemistry calculation is based on mole-concept, but it uses only one fundamental relationship of the amounts of substance as a basic panel. The name of LEGO-method comes from the famous toy of LEGO[R] because solving equations by grouping formulas is similar to that. The relations of mole and the molar amounts, as small…

  13. Visual Method for Spectral Energy Distribution Calculation of ...

    Indian Academy of Sciences (India)

    c Indian Academy of Sciences. Visual Method for Spectral Energy Distribution Calculation of Blazars. Y. Huang1,3 & J. H. Fan2,3,∗. 1School of Computer Science and Education Software, Guangzhou University,. Guangzhou 510006, China. 2Centre for Astrophysics, Guangzhou University, Guangzhou 510006, China.

  14. A method for calculating active feedback system to provide vertical ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 68; Issue 4. A method for calculating active feedback system to provide vertical position control of plasma in a tokamak. Nizami Gasilov. Research ... Nizami Gasilov1. Faculty of Engineering, Baskent University, Eskisehir Yolu 20. km, Baglica, 06530 Ankara, Turkey ...

  15. Calculating Resonance Positions and Widths Using the Siegert Approximation Method (United States)

    Rapedius, Kevin


    Here, we present complex resonance states (or Siegert states) that describe the tunnelling decay of a trapped quantum particle from an intuitive point of view that naturally leads to the easily applicable Siegert approximation method. This can be used for analytical and numerical calculations of complex resonances of both the linear and nonlinear…

  16. Simplified method for calculating shear deflections of beams. (United States)

    I. Orosz


    When one designs with wood, shear deflections can become substantial compared to deflections due to moments, because the modulus of elasticity in bending differs from that in shear by a large amount. This report presents a simplified energy method to calculate shear deflections in bending members. This simplified approach should help designers decide whether or not...

  17. Perturbation method for calculating impurity binding energy in an ...

    Indian Academy of Sciences (India)

    Nilanjan Sil


    Dec 18, 2017 ... Abstract. In the present paper, we have studied the binding energy of the shallow donor hydrogenic impurity, which is confined in an inhomogeneous cylindrical quantum dot (CQD) of GaAs-AlxGa1−xAs. Perturbation method is used to calculate the binding energy within the framework of effective mass ...

  18. a generalisation of an approximate method to calculate inbreeding ...

    African Journals Online (AJOL)

    Where, Ais a common ancestor of the parents of. X; n is the number of generations from the sire of X to A and n' the number of generations from the dam of X to A. Subsequently, Wright & McPhee (1925) developed a method for calculating an approximate inbreeding co- efficient from a pedigree which is completed for only.

  19. Emergy Algebra: Improving Matrix Methods for Calculating Tranformities (United States)

    Transformity is one of the core concepts in Energy Systems Theory and it is fundamental to the calculation of emergy. Accurate evaluation of transformities and other emergy per unit values is essential for the broad acceptance, application and further development of emergy method...

  20. Unstable optical resonator loss calculations using the prony method. (United States)

    Siegman, A E; Miller, H Y


    The eigenvalues for all the significant low-order resonant modes of an unstable optical resonator with circular mirrors are computed using an eigenvalue method called the Prony method. A general equivalence relation is also given, by means of which one can obtain the design parameters for a single-ended unstable resonator of the type usually employed in practical lasers, from the calculated or tabulated values for an equivalent symmetric or double-ended unstable resonator.

  1. Calculating resonance positions and widths using the Siegert approximation method

    Energy Technology Data Exchange (ETDEWEB)

    Rapedius, Kevin, E-mail: [Center for Nonlinear Phenomena and Complex Systems, Universite Libre de Bruxelles, Code Postal 231, Campus Plaine, B-1050 Brussels (Belgium)


    Here, we present complex resonance states (or Siegert states) that describe the tunnelling decay of a trapped quantum particle from an intuitive point of view that naturally leads to the easily applicable Siegert approximation method. This can be used for analytical and numerical calculations of complex resonances of both the linear and nonlinear Schroedinger equations. This approach thus complements other treatments of the subject that mostly focus on methods based on continuation in the complex plane or on semiclassical approximations.

  2. Perturbation method for magnetic field calculations of nonconductive objects. (United States)

    Jenkinson, Mark; Wilson, James L; Jezzard, Peter


    Inhomogeneous magnetic fields produce artifacts in MR images including signal dropout and spatial distortion. A novel perturbative method for calculating the magnetic field to first order (error is second order) within and around nonconducting objects is presented. The perturbation parameter is the susceptibility difference between the object and its surroundings (for example, approximately 10 ppm in the case of brain tissue and air). This method is advantageous as it is sufficiently accurate for most purposes, can be implemented as a simple convolution with a voxel-based object model, and is linear. Furthermore, the method is simple to use and can quickly calculate the field for any orientation of an object using a set of precalculated basis images. Copyright 2004 Wiley-Liss, Inc.

  3. The application of advanced rotor (performance) methods for design calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bussel, G.J.W. van [Delft Univ. of Technology, Inst. for Wind Energy, Delft (Netherlands)


    The calculation of loads and performance of wind turbine rotors has been a topic for research over the last century. The principles for the calculation of loads on rotor blades with a given specific geometry, as well as the development of optimal shaped rotor blades have been published in the decades that significant aircraft development took place. Nowadays advanced computer codes are used for specific problems regarding modern aircraft, and application to wind turbine rotors has also been performed occasionally. The engineers designing rotor blades for wind turbines still use methods based upon global principles developed in the beginning of the century. The question what to expect in terms of the type of methods to be applied in a design environment for the near future is addressed here. (EG) 14 refs.

  4. Process control and optimization with simple interval calculation method

    DEFF Research Database (Denmark)

    Pomerantsev, A.; Rodionova, O.; Høskuldsson, Agnar


    Methods of process control and optimization are presented and illustrated with a real world example. The optimization methods are based on the PLS block modeling as well as on the simple interval calculation methods of interval prediction and object status classification. It is proposed to employ...... for the quality improvement in the course of production. The latter is an active quality optimization, which takes into account the actual history of the process. The advocate approach is allied to the conventional method of multivariate statistical process control (MSPC) as it also employs the historical process...... the series of expanding PLS/SIC models in order to support the on-line process improvements. This method helps to predict the effect of planned actions on the product quality and thus enables passive quality control. We have also considered an optimization approach that proposes the correcting actions...

  5. Helicity methods in LO and NLO QCD calculations

    Energy Technology Data Exchange (ETDEWEB)

    Goetz, Daniel


    The goal of this thesis is the acceleration of numerical calculations of QCD observables, both at leading order and next-to-leading order in the coupling constant. In particular, the optimization of helicity and spin summation in the context of VEGAS Monte Carlo algorithms is investigated. In the literature, two such methods are mentioned but without detailed analyses. Only one of these methods can be used at next-to-leading order. This work presents a total of five different methods that replace the helicity sums with a Monte Carlo integration. This integration can be combined with the existing phase space integral, in the hope that this causes less overhead than the complete summation. For three of these methods, an extension to existing subtraction terms is developed which is required to enable next-to-leading order calculations. All methods are analyzed with respect to efficiency, accuracy, and ease of implementation before they are compared with each other. In this process, one method shows clear advantages in relation to all others.

  6. An efficient computational method for calculating ligand binding affinities.

    Directory of Open Access Journals (Sweden)

    Atsushi Suenaga

    Full Text Available Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, the docking scores are not sufficiently precise to represent the protein-ligand binding affinity. Here, we developed an efficient computational method for calculating protein-ligand binding affinity, which is based on molecular mechanics generalized Born/surface area (MM-GBSA calculations and Jarzynski identity. Jarzynski identity is an exact relation between free energy differences and the work done through non-equilibrium process, and MM-GBSA is a semimacroscopic approach to calculate the potential energy. To calculate the work distribution when a ligand is pulled out of its binding site, multiple protein-ligand conformations are randomly generated as an alternative to performing an explicit single-molecule pulling simulation. We assessed the new method, multiple random conformation/MM-GBSA (MRC-MMGBSA, by evaluating ligand-binding affinities (scores for four target proteins, and comparing these scores with experimental data. The calculated scores were qualitatively in good agreement with the experimental binding affinities, and the optimal docking structure could be determined by ranking the scores of the multiple docking poses obtained by the molecular docking process. Furthermore, the scores showed a strong linear response to experimental binding free energies, so that the free energy difference of the ligand binding (ΔΔG could be calculated by linear scaling of the scores. The error of calculated ΔΔG was within ≈ ± 1.5 kcal.mol(-1 of the experimental values. Particularly, in the case of flexible target proteins, the MRC-MMGBSA scores were more effective in ranking ligands than those generated by the MM-GBSA method using a single protein-ligand conformation. The results suggest that, owing to its lower computational costs and greater accuracy, the MRC-MMGBSA offers efficient means to rank the ligands, in

  7. Testing the QA Method for Calculating Jet v_{2}

    CERN Document Server

    Mueller, Jason


    For the summer, I was assigned to work on the ALICE experiment with Alice Ohlson. I wrote several programs throughout the summer that were used to calculate jet v 2 using a non-standard method described by my supervisor in her Ph.D. thesis. Though the project is not yet complete, significant progress has been made, and the results so far seem promising.

  8. Aerodynamic calculational methods for curved-blade Darrieus VAWT WECS (United States)

    Templin, R. J.


    Calculation of aerodynamic performance and load distributions for curved-blade wind turbines is discussed. Double multiple stream tube theory, and the uncertainties that remain in further developing adequate methods are considered. The lack of relevant airfoil data at high Reynolds numbers and high angles of attack, and doubts concerning the accuracy of models of dynamic stall are underlined. Wind tunnel tests of blade airbrake configurations are summarized.

  9. [Comparison between different calculation methods of limbs joints function]. (United States)

    Chen, Qing-Mu; Li, Wei; Wang, Ye-Qiong


    To analyze and compare different methods for assessment of the limbs joints function and to discuss the rationality of the methods. Eight hundred and six cases were collected from the Fujian Minzhong Forensic Appraisal Center from 2007 to 2010. These cases included injuries of large limbs joints with or without peripheral nerve injury. The loss of joint function was calculated according to the simple joint mobility method or the table method introduced in the book "Forensic Clinical Judicial Authentication Practice". The results of disability evaluation with different methods were analyzed and compared between different joints and injury patterns. In 642 cases of simple joint injuries without peripheral nerve injury, the results of disability evaluation based on simple joint mobility were the same as that based on the table. In 118 cases of joint injuries with peripheral nerve injury, all of them could be classified as disability, 33 cases (28.00%) had higher degree based on the table method than based on the simple joint mobility method. While 21 cases (17.80%) did not be evaluated as disabled based on the simple joint mobility method. The evaluation for loss of limb function would be easier, more scientific and reasonable by the direct table method than the simple joint mobility method.

  10. Fast calculation method of a CGH for a patch model using a point-based method. (United States)

    Ogihara, Y; Sakamoto, Y


    Holography is three-dimensional display technology. Computer-generated holograms (CGHs) are created by simulating light propagation on a computer, and they are able to display a virtual object. There are mainly two types of calculation methods of CGHs, a point-based method and the fast Fourier-transform (FFT)-based method. The FFT-based method is based on a patch model, and it is suited to accelerating the calculations as it calculates the light propagation across a patch as a whole. The calculations with the point-based method are characterized by a high degree of parallelism, and it is suited to accelerating graphics processing units (GPUs). The point-based method is not suitable for calculation with the patch model. This paper proposes a fast calculation algorithm for a patch model with the point-based method. The proposed method calculates the line on a patch as a whole regardless of the number of points on the line. When the proposed method is implemented on a GPU, the calculation time of the proposed method is shorter than with the point-based method.

  11. MATH: A Scientific Tool for Numerical Methods Calculation and Visualization

    Directory of Open Access Journals (Sweden)

    Henrich Glaser-Opitz


    Full Text Available MATH is an easy to use application for various numerical methods calculations with graphical user interface and integrated plotting tool written in Qt with extensive use of Qwt library for plotting options and use of Gsl and MuParser libraries as a numerical and parser helping libraries. It can be found at MATH is a convenient tool for use in education process because of its capability of showing every important step in solution process to better understand how it is done. MATH also enables fast comparison of similar method speed and precision.

  12. Fast Stiffness Matrix Calculation for Nonlinear Finite Element Method

    Directory of Open Access Journals (Sweden)

    Emir Gülümser


    Full Text Available We propose a fast stiffness matrix calculation technique for nonlinear finite element method (FEM. Nonlinear stiffness matrices are constructed using Green-Lagrange strains, which are derived from infinitesimal strains by adding the nonlinear terms discarded from small deformations. We implemented a linear and a nonlinear finite element method with the same material properties to examine the differences between them. We verified our nonlinear formulation with different applications and achieved considerable speedups in solving the system of equations using our nonlinear FEM compared to a state-of-the-art nonlinear FEM.


    Energy Technology Data Exchange (ETDEWEB)

    Krief, M.; Feigel, A.; Gazit, D., E-mail: [The Racah Institute of Physics, The Hebrew University, 91904 Jerusalem (Israel)


    A new opacity model has been developed based on the Super-Transition-Array (STA) method for the calculation of monochromatic opacities of plasmas in local thermodynamic equilibrium. The atomic code, named STAR (STA-Revised), is described and used to calculate spectral opacities for a solar model implementing the recent AGSS09 composition. Calculations are carried out throughout the solar radiative zone. The relative contributions of different chemical elements and atomic processes to the total Rosseland mean opacity are analyzed in detail. Monochromatic opacities and charge-state distributions are compared with the widely used Opacity Project (OP) code, for several elements near the radiation–convection interface. STAR Rosseland opacities for the solar mixture show a very good agreement with OP and the OPAL opacity code throughout the radiation zone. Finally, an explicit STA calculation was performed of the full AGSS09 photospheric mixture, including all heavy metals. It was shown that, due to their extremely low abundance, and despite being very good photon absorbers, the heavy elements do not affect the Rosseland opacity.

  14. Comparison between ASHRAE and ISO thermal transmittance calculation methods

    DEFF Research Database (Denmark)

    Blanusa, Petar; Goss, William P.; Roth, Hartwig


    the Heat Transfer and Total Optical Properties of Fenestration Products, Public Review Draft of Standard 142P, American Society of Heating, Refrigerating and Air Conditioning Engineers, Atlanta, 1998]) and in Europe [ISO 10077-2. Thermal Performance of Windows, Doors and Shutters-Calculation of Thermal...... Transmittance-Part 2: Numerical Method for Frames, International Standards Organization, Geneva, 2003]. The two approaches, called the ASHRAE and ISO methods, are different in the way they treat the effect of the glazing spacer on the heat transfer through the frame and the glazing unit near the frame....... The ASHRAE method assumes that the spacer effects both the heat transfer through the frame and the heat transfer through the glazing in an "edge-of glass" region 63.5mm (2.5in.) from the glazing/frame sight line. The ISO method assumes that the additional heat transfer due to the existence of the spacer...


    Directory of Open Access Journals (Sweden)

    N. A. Balonin


    Full Text Available Purpose. The paper deals with the problem of basic generalizations of Hadamard matrices associated with maximum determinant matrices or not optimal by determinant matrices with orthogonal columns (weighing matrices, Mersenne and Euler matrices, ets.; calculation methods for the quasi-orthogonal local maximum determinant Mersenne matrices are not studied enough sufficiently. The goal of this paper is to develop the theory of Mersenne and Hadamard matrices on the base of generalized Scarpis method research. Methods. Extreme solutions are found in general by minimization of maximum for absolute values of the elements of studied matrices followed by their subsequent classification according to the quantity of levels and their values depending on orders. Less universal but more effective methods are based on structural invariants of quasi-orthogonal matrices (Silvester, Paley, Scarpis methods, ets.. Results. Generalizations of Hadamard and Belevitch matrices as a family of quasi-orthogonal matrices of odd orders are observed; they include, in particular, two-level Mersenne matrices. Definitions of section and layer on the set of generalized matrices are proposed. Calculation algorithms for matrices of adjacent layers and sections by matrices of lower orders are described. Approximation examples of the Belevitch matrix structures up to 22-nd critical order by Mersenne matrix of the third order are given. New formulation of the modified Scarpis method to approximate Hadamard matrices of high orders by lower order Mersenne matrices is proposed. Williamson method is described by example of one modular level matrices approximation by matrices with a small number of levels. Practical relevance. The efficiency of developing direction for the band-pass filters creation is justified. Algorithms for Mersenne matrices design by Scarpis method are used in developing software of the research program complex. Mersenne filters are based on the suboptimal by

  16. The New Performance Calculation Method of Fouled Axial Flow Compressor

    Directory of Open Access Journals (Sweden)

    Huadong Yang


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

  17. Bulk Electric Load Cost Calculation Methods: Iraqi Network Comparative Study

    Directory of Open Access Journals (Sweden)

    Qais M. Alias


    Full Text Available It is vital in any industry to regain the spent capitals plus running costs and a margin of profits for the industry to flourish. The electricity industry is an everyday life touching industry which follows the same finance-economic strategy. Cost allocation is a major issue in all sectors of the electric industry, viz, generation, transmission and distribution. Generation and distribution service costing’s well documented in the literature, while the transmission share is still of need for research. In this work, the cost of supplying a bulk electric load connected to the EHV system is calculated. A sample basic lump-average method is used to provide a rough costing guide. Also, two transmission pricing methods are employed, namely, the postage-stamp and the load-flow based MW-distance methods to calculate transmission share in the total cost of each individual bulk load. The three costing methods results are then analyzed and compared for the 400kV Iraqi power grid considered for a case study.

  18. A density gradient theory based method for surface tension calculations

    DEFF Research Database (Denmark)

    Liang, Xiaodong; Michelsen, Michael Locht; Kontogeorgis, Georgios


    The density gradient theory has been becoming a widely used framework for calculating surface tension, within which the same equation of state is used for the interface and bulk phases, because it is a theoretically sound, consistent and computationally affordable approach. Based on the observation...... that the optimal density path from the geometric mean density gradient theory passes the saddle point of the tangent plane distance to the bulk phases, we propose to estimate surface tension with an approximate density path profile that goes through this saddle point. The linear density gradient theory, which...... assumes linearly distributed densities between the two bulk phases, has also been investigated. Numerical problems do not occur with these density path profiles. These two approximation methods together with the full density gradient theory have been used to calculate the surface tension of various...

  19. Calculation of Multiphase Chemical Equilibrium by the Modified RAND Method

    DEFF Research Database (Denmark)

    Tsanas, Christos; Stenby, Erling Halfdan; Yan, Wei


    A robust and efficient algorithm for simultaneous chemical and phase equilibrium calculations is proposed. It combines two individual nonstoichiometric solving procedures: a nested-loop method with successive substitution for the first steps and final convergence with the second-order modified RAND...... method. The modified RAND extends the classical RAND method from single-phase chemical reaction equilibrium of ideal systems to multiphase chemical equilibrium of nonideal systems. All components in all phases are treated in the same manner and the system Gibbs energy can be used to monitor convergence....... This is the first time that modified RAND was applied to multiphase chemical equilibrium systems. The combined algorithm was tested using nine examples covering vapor–liquid (VLE) and vapor–liquid–liquid equilibria (VLLE) of ideal and nonideal reaction systems. Successive substitution provided good initial...

  20. A method for transient, three-dimensional neutron transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Waddell, M.W. Jr. (Oak Ridge Y-12 Plant, TN (United States)); Dodds, H.L. (Tennessee Univ., Knoxville, TN (United States))


    This paper describes the development and evaluation of a method for solving the time-dependent, three-dimensional Boltzmann transport model with explicit representation of delayed neutrons. A hybrid stochastic/deterministic technique is utilized with a Monte Carlo code embedded inside of a quasi-static kinetics framework. The time-dependent flux amplitude, which is usually fast varying, is computed deterministically by a conventional point kinetics algorithm. The point kinetics parameters, reactivity and generation time as well as the flux shape, which is usually slowly varying in time, are computed stochastically during the random walk of the Monte Carlo calculation. To verify the accuracy of this new method, several computational benchmark problems from the Argonne National Laboratory benchmark book, ANL-7416, were calculated. The results are shown to be in reasonably good agreement with other independently obtained solutions. The results obtained in this work indicate that the method/code is working properly and that it is economically feasible for many practical applications provided a dedicated high performance workstation is available.

  1. A method for transient, three-dimensional neutron transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Waddell, M.W. Jr. (Martin Marietta Energy Systems, Inc. (United States)); Dodds, H.L. (Univ. of Tennessee (United States))


    This paper describes the development and evaluation of a method for solving the time-dependent, three-dimensional Boltzmann transport model with explicit representation of delayed neutrons. A hybrid stochastic/deterministic technique is utilized with a Monte Carlo code embedded inside of a quasi-static kinetics framework. The time-dependent flux amplitude, which is usually fast varying, is computed deterministically by a conventional point kinetics algorithm. The point kinetics parameters, reactivity and generation time as well as the flux shape, which is usually slowly varying in time, are computed stochastically during the random walk of the Monte Carlo calculation. To verify the accuracy of this new method, several computational benchmark problems from the Argonne National Laboratory benchmark book, ANL-7416, were calculated. The results are shown to be in reasonably good agreement with other independently obtained solutions. The results obtained in this work indicate that the method/code is working properly and that it is economically feasible for many practical applications provided a dedicated high performance workstation is available. (orig.)

  2. On the Methods for Calculating Annual Allowable Cut

    Directory of Open Access Journals (Sweden)

    V. А. Sokolov


    Full Text Available Crisis in supplying regions and the country related to available forest resources and low profitability of forest sector, as a whole, is an indicator of failure of the existing model of forest management and forest use organization in Russia at the present time. Many Russian regions, which are traditionally considered as forest industrial territories, face the challenge of lack of economically accessible forests. The forests are decreasing against a background of under exploitation of the annual allowable cut. This situation occurs in Siberia as well. In many cases, using calculated allowable cut will result in unsustainable harvest levels and a future decrease of accessible forest resources. Thus, the statement that «a volume of wood resource utilization is determined by allowable cut represented the scientifically grounded norm of sustainable forest use» is considered as no more than the declarative proposition. Modeling the normal forest, and using a formula of allowable cut calculation estimated for some decades based on the modeling, is totally unreliable and unreal. The long-term forecast should use analog methods, but it will hardly be sufficiently accurate and adequate to set norms. In order to estimate ecological and economic accessibility of forest resources, an algorithm was made, and a method and model were developed. This model is based on GIS-database and makes it possible to estimate accessibility of forest resources and to map it as well. The conclusion on necessity to determine annual allowable cut in two varieties was drawn following the procedures for calculating annual allowable cut. The first variety is silvicultural (according the currently used methods and the other one is economically accessible allowable cut, which could provide economic effective use of tradable mature wood, taking in to account ecological and economic accessibility of forest resources.

  3. A new method for calculation of an air quality index

    Energy Technology Data Exchange (ETDEWEB)

    Ilvessalo, P. [Finnish Meteorological Inst., Helsinki (Finland). Air Quality Dept.


    Air quality measurement programs in Finnish towns have expanded during the last few years. As a result of this it is more and more difficult to make use of all the measured concentration data. Citizens of Finnish towns are nowadays taking more of an interest in the air quality of their surroundings. The need to describe air quality in a simplified form has increased. Air quality indices permit the presentation of air quality data in such a way that prevailing conditions are more easily understandable than when using concentration data as such. Using an air quality index always means that some of the information about concentrations of contaminants in the air will be lost. How much information is possible to extract from a single index number depends on the calculation method. A new method for the calculation of an air quality index has been developed. This index always indicates the overstepping of an air quality guideline level. The calculation of this air quality index is performed using the concentrations of all the contaminants measured. The index gives information both about the prevailing air quality and also the short-term trend. It can also warn about the expected exceeding of guidelines due to one or several contaminants. The new index is especially suitable for the real-time monitoring and notification of air quality values. The behaviour of the index was studied using material from a measurement period in the spring of 1994 in Kaepylae, Helsinki. Material from a pre-operational period in the town of Oulu was also available. (author)

  4. Method for calculating annual energy efficiency improvement of TV sets

    Energy Technology Data Exchange (ETDEWEB)

    Varman, M. [Department of Mechanical Engineering, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia); Mahlia, T.M.I. [Department of Mechanical Engineering, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia)]. E-mail:; Masjuki, H.H. [Department of Mechanical Engineering, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia)


    The popularization of 24 h pay-TV, interactive video games, web-TV, VCD and DVD are poised to have a large impact on overall TV electricity consumption in the Malaysia. Following this increased consumption, energy efficiency standard present a highly effective measure for decreasing electricity consumption in the residential sector. The main problem in setting energy efficiency standard is identifying annual efficiency improvement, due to the lack of time series statistical data available in developing countries. This study attempts to present a method of calculating annual energy efficiency improvement for TV set, which can be used for implementing energy efficiency standard for TV sets in Malaysia and other developing countries. Although the presented result is only an approximation, definitely it is one of the ways of accomplishing energy standard. Furthermore, the method can be used for other appliances without any major modification.

  5. Effectiveness of quality control methods for glomerular filtration rate calculation. (United States)

    McMeekin, Helena; Wickham, Fred; Barnfield, Mark; Burniston, Maria


    In this work, we aimed to identify the types of errors encountered in glomerular filtration rate (GFR) measurement and test the effectiveness of all published quality control (QC) methods for detection of clinically significant errors. A total of 412 GFR tests were carried out on adults and children. The three-point slope-intercept glomerular filtration rate (SI-GFR) was compared with the nine-point 'area under curve' calculation as a gold standard to determine the error in SI-GFR. The Durbin-Watson test was used to characterize the nature of the errors. The sensitivity, specificity and positive predictive value (PPV) of QC methods for detecting clinically significant errors were calculated and receiver operating characteristic curves were constructed. The QC methods were also applied to a dataset of 100 four-point GFR tests from different institutions. Model failure is the dominant cause of clinically significant error in this dataset, with individual point measurement errors only giving rise to clinically significant errors in a small number of cases. No QC test had an acceptable combination of sensitivity, PPV and specificity. The correlation coefficient QC test had the largest area under the receiver operating characteristic curve (0.73). No other QC test had an area greater than 0.57. All the QC methods have poor sensitivity and PPV for detecting clinically significant errors and so cannot be relied on to ensure a robust measurement of GFR, underlining the need for careful working practices and a thorough system of measurement checks. We found no evidence for the value of multiple sampling with respect to QC; until such evidence is published, their clinical utility is unproven.

  6. Calculation-experimental method justifies the life of wagons

    Directory of Open Access Journals (Sweden)

    Валерія Сергіївна Воропай


    Full Text Available The article proposed a method to evaluate the technical state of tank wagons operating in chemical industry. An algorithm for evaluation the technical state of tank wagons was developed, that makes it possible on the basis of diagnosis and analysis of current condition to justify a further period of operation. The complex of works on testing the tanks and mathematical models for calculations of the design strength and reliability were proposed. The article is devoted to solving the problem of effective exploitation of the working fleet of tank wagons. Opportunities for further exploitation of cars, the complex of works on the assessment of their technical state and the calculation of the resources have been proposed in the article. Engineering research of the chemical industries park has reduced the shortage of the rolling stock for transportation of ammonia. The analysis of the chassis numerous faults and the main elements of tank wagons supporting structure after 20 years of exploitation was made. The algorithm of determining the residual life of the specialized tank wagons operating in an industrial plant has been proposed. The procedure for resource conservation of tank wagons carrying cargo under high pressure was first proposed. The improved procedure for identifying residual life proposed in the article has both theoretical and practical importance

  7. Simplified method for calculation of equilibrium plasma composition (United States)

    Rydalevskaya, Maria A.


    In this work, a simplified method for the evaluation of equilibrium composition of plasmas consisted of monoatomic species is proposed. Multicomponent gas systems resulting from thermal ionization of spatially uniform mixtures are assumed enough rarefied to be treated as ideal gases even after multiple ionization steps. The method developed for the calculation of equilibrium composition of these mixtures makes use of the fundamental principles of statistical physics. Equilibrium concentrations of mixture components are determined by integration of distribution functions over the space of momentum and summation over electronic energy levels. These functions correspond to the entropy maximum. To determine unknown parameters, the systems of equations corresponding to the normalization conditions are derived. It is shown that the systems may be reduced to one algebraic equation if the equilibrium temperature is known. Numeral method to solve this equation is proposed. Special attention is given to the ionized mixtures, generated from the atoms of a single chemical species and the situations, when in the gas only the first- or the first- and second-order ionization are possible.

  8. Method of sections in analytical calculations of pneumatic tires (United States)

    Tarasov, V. N.; Boyarkina, I. V.


    Analytical calculations in the pneumatic tire theory are more preferable in comparison with experimental methods. The method of section of a pneumatic tire shell allows to obtain equations of intensities of internal forces in carcass elements and bead rings. Analytical dependencies of intensity of distributed forces have been obtained in tire equator points, on side walls (poles) and pneumatic tire bead rings. Along with planes in the capacity of secant surfaces cylindrical surfaces are used for the first time together with secant planes. The tire capacity equation has been obtained using the method of section, by means of which a contact body is cut off from the tire carcass along the contact perimeter by the surface which is normal to the bearing surface. It has been established that the Laplace equation for the solution of tasks of this class of pneumatic tires contains two unknown values that requires the generation of additional equations. The developed computational schemes of pneumatic tire sections and new equations allow to accelerate the pneumatic tire structure improvement process during engineering.

  9. Simulation of FEL pulse length calculation with THz streaking method

    Energy Technology Data Exchange (ETDEWEB)

    Gorgisyan, I., E-mail: [Paul Scherrer Institut, 5232 Villigen PSI (Switzerland); École Polytechnique Fédérale de Lausanne, Route Cantonale, 1015 Lausanne (Switzerland); Ischebeck, R.; Prat, E.; Reiche, S. [Paul Scherrer Institut, 5232 Villigen PSI (Switzerland); Rivkin, L. [Paul Scherrer Institut, 5232 Villigen PSI (Switzerland); École Polytechnique Fédérale de Lausanne, Route Cantonale, 1015 Lausanne (Switzerland); Juranić, P., E-mail: [Paul Scherrer Institut, 5232 Villigen PSI (Switzerland)


    Simulation of THz streaking of photoelectrons created by X-ray pulses from a free-electron laser and reconstruction of the free-electron laser pulse lengths. Having accurate and comprehensive photon diagnostics for the X-ray pulses delivered by free-electron laser (FEL) facilities is of utmost importance. Along with various parameters of the photon beam (such as photon energy, beam intensity, etc.), the pulse length measurements are particularly useful both for the machine operators to measure the beam parameters and monitor the stability of the machine performance, and for the users carrying out pump–probe experiments at such facilities to better understand their measurement results. One of the most promising pulse length measurement techniques used for photon diagnostics is the THz streak camera which is capable of simultaneously measuring the lengths of the photon pulses and their arrival times with respect to the pump laser. This work presents simulations of a THz streak camera performance. The simulation procedure utilizes FEL pulses with two different photon energies in hard and soft X-ray regions, respectively. It recreates the energy spectra of the photoelectrons produced by the photon pulses and streaks them by a single-cycle THz pulse. Following the pulse-retrieval procedure of the THz streak camera, the lengths were calculated from the streaked spectra. To validate the pulse length calculation procedure, the precision and the accuracy of the method were estimated for streaking configuration corresponding to previously performed experiments. The obtained results show that for the discussed setup the method is capable of measuring FEL pulses with about a femtosecond accuracy and precision.

  10. A novel approach to evaluate soil heat flux calculation: An analytical review of nine methods: Soil Heat Flux Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Zhongming [Laboratory for Atmospheric Research, Department of Civil and Environmental Engineering, Washington State University, Pullman Washington USA; Russell, Eric S. [Laboratory for Atmospheric Research, Department of Civil and Environmental Engineering, Washington State University, Pullman Washington USA; Missik, Justine E. C. [Laboratory for Atmospheric Research, Department of Civil and Environmental Engineering, Washington State University, Pullman Washington USA; Huang, Maoyi [Pacific Northwest National Laboratory, Richland Washington USA; Chen, Xingyuan [Pacific Northwest National Laboratory, Richland Washington USA; Strickland, Chris E. [Pacific Northwest National Laboratory, Richland Washington USA; Clayton, Ray [Pacific Northwest National Laboratory, Richland Washington USA; Arntzen, Evan [Pacific Northwest National Laboratory, Richland Washington USA; Ma, Yulong [Laboratory for Atmospheric Research, Department of Civil and Environmental Engineering, Washington State University, Pullman Washington USA; Liu, Heping [Laboratory for Atmospheric Research, Department of Civil and Environmental Engineering, Washington State University, Pullman Washington USA


    We evaluated nine methods of soil heat flux calculation using field observations. All nine methods underestimated the soil heat flux by at least 19%. This large underestimation is mainly caused by uncertainties in soil thermal properties.

  11. Comparison of Methods of Calculating Dynamic Strength Index. (United States)

    Comfort, Paul; Thomas, Christopher; Dos'Santos, Thomas; Jones, Paul A; Suchomel, Timothy J; McMahon, John J


    To determine the reliability and variability of dynamic strength index (DSI) calculated from squat jump (SJ) (DSI-SJ) versus countermovement jump (CMJ) (DSI-CMJ) peak force (PF) and to compare DSI values between methods. Male youth soccer and rugby league players (n = 27; age = 17.2 ± 0.7 years; height = 173.9 ± 5.7 cm; body mass = 71.1 ± 7.2 kg) performed 3 trials of the SJ, CMJ and isometric mid-thigh pull (IMTP), on two separate days. DSI was calculated by dividing the PF during each jump by the IMTP PF. DSI-SJ exhibited moderate (intraclass correlation coefficient (ICC) = 0.419) within-session reliability and high variability (percentage coefficient of variation (%CV) = 15.91) during session one; however, this improved noticeably during session two (ICC = 0.948; %CV = 4.03). Contrastingly, DSI-CMJ showed nearly perfect within-session reliability (ICC = 0.920-0.952) and low variability (%CV = 3.80-4.57) for both sessions. Moreover, DSI-SJ values demonstrated a small yet significant increase between sessions (P = 0.01, d = 0.37), whereas only a trivial and non-significant increase was observed for DSI-CMJ between sessions (P = 0.796 d = 0.07). Between-session reliability was very high for the DSI-SJ (ICC = 0.741) and nearly perfect for the DSI-CMJ (ICC = 0.924). There was no significant or meaningful difference (P = 0.261; d = 0.12) between DSI-SJ (0.82 ± 0.18) and DSI-CMJ (0.84 ± 0.15). Practitioners should use DSI-CMJ as it is a more reliable measure than DSI-SJ, although it produces similar ratios.

  12. A refined method for calculating equivalent effective stratospheric chlorine (United States)

    Engel, Andreas; Bönisch, Harald; Ostermöller, Jennifer; Chipperfield, Martyn P.; Dhomse, Sandip; Jöckel, Patrick


    Chlorine and bromine atoms lead to catalytic depletion of ozone in the stratosphere. Therefore the use and production of ozone-depleting substances (ODSs) containing chlorine and bromine is regulated by the Montreal Protocol to protect the ozone layer. Equivalent effective stratospheric chlorine (EESC) has been adopted as an appropriate metric to describe the combined effects of chlorine and bromine released from halocarbons on stratospheric ozone. Here we revisit the concept of calculating EESC. We derive a refined formulation of EESC based on an advanced concept of ODS propagation into the stratosphere and reactive halogen release. A new transit time distribution is introduced in which the age spectrum for an inert tracer is weighted with the release function for inorganic halogen from the source gases. This distribution is termed the release time distribution. We show that a much better agreement with inorganic halogen loading from the chemistry transport model TOMCAT is achieved compared with using the current formulation. The refined formulation shows EESC levels in the year 1980 for the mid-latitude lower stratosphere, which are significantly lower than previously calculated. The year 1980 is commonly used as a benchmark to which EESC must return in order to reach significant progress towards halogen and ozone recovery. Assuming that - under otherwise unchanged conditions - the EESC value must return to the same level in order for ozone to fully recover, we show that it will take more than 10 years longer than estimated in this region of the stratosphere with the current method for calculation of EESC. We also present a range of sensitivity studies to investigate the effect of changes and uncertainties in the fractional release factors and in the assumptions on the shape of the release time distributions. We further discuss the value of EESC as a proxy for future evolution of inorganic halogen loading under changing atmospheric dynamics using simulations from

  13. Gas flow calculation method of a ramjet engine (United States)

    Kostyushin, Kirill; Kagenov, Anuar; Eremin, Ivan; Zhiltsov, Konstantin; Shuvarikov, Vladimir


    At the present study calculation methodology of gas dynamics equations in ramjet engine is presented. The algorithm is based on Godunov`s scheme. For realization of calculation algorithm, the system of data storage is offered, the system does not depend on mesh topology, and it allows using the computational meshes with arbitrary number of cell faces. The algorithm of building a block-structured grid is given. Calculation algorithm in the software package "FlashFlow" is implemented. Software package is verified on the calculations of simple configurations of air intakes and scramjet models.

  14. Calculation of Industrial Enterprise Ventilation System by Network Integral Method

    Directory of Open Access Journals (Sweden)

    Mihienkova Evgeniya I.


    Full Text Available This paper describe a ventilation system calculation of the technology building industrial enterprise. On the basis of the calculation model for the enterprise offered technical decision of ventilation systems, subject to a compliance exchange multiplicity, purification efficiency, decontamination from the work area; provided the required volume of gas extraction from process equipment according to the sanitary standards and environmental requirements. Produced selection of ventilation equipment parameters, solved the problem of the air exchange balancing between ventilation systems to prevent the emergence of parasitic flows between the rooms building. SigmaNet software package was used for the implement the calculation.

  15. Approximate Method of Calculating Heating Rates at General Three-Dimensional Stagnation Points During Atmospheric Entry (United States)

    Hamilton, H. H., II


    An approximate method for calculating heating rates at general three dimensional stagnation points is presented. The application of the method for making stagnation point heating calculations during atmospheric entry is described. Comparisons with results from boundary layer calculations indicate that the method should provide an accurate method for engineering type design and analysis applications.

  16. Experiences with leak rate calculations methods for LBB application

    Energy Technology Data Exchange (ETDEWEB)

    Grebner, H.; Kastner, W.; Hoefler, A.; Maussner, G. [and others


    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.

  17. Method of calculating heat transfer in furnaces of small power

    Directory of Open Access Journals (Sweden)

    Khavanov Pavel


    Full Text Available This publication presents the experiences and results of generalization criterion equation of importance in the analysis of the processes of heat transfer and thermal calculations of low-power heat generators cooled combustion chambers. With generalizing depending estimated contribution of radiation and convective heat transfer component in the complex for the combustion chambers of small capacity boilers. Determined qualitative and quantitative dependence of the integrated radiative-convective heat transfer from the main factors working combustion chambers of small volume.

  18. An efficient orbital transformation method for electronic structure calculations


    VandeVondle, J; Hutter, J


    An efficient method for optimizing single-determinant wave functions of medium and large systems is presented. It is based on a minimization of the energy functional using a new set of variables to perform orbital transformations. With this method convergence of the wave function is guaranteed. Preconditioners with different computational cost and efficiency have been constructed. Depending on the preconditioner, the method needs a number of iterations that is very similar to the established ...

  19. 7 CFR 51.308 - Methods of sampling and calculation of percentages. (United States)


    ..., CERTIFICATION, AND STANDARDS) United States Standards for Grades of Apples Methods of Sampling and Calculation of Percentages § 51.308 Methods of sampling and calculation of percentages. (a) When the numerical... 7 Agriculture 2 2010-01-01 2010-01-01 false Methods of sampling and calculation of percentages. 51...

  20. Optimization method for quantitative calculation of clay minerals in soil

    Indian Academy of Sciences (India)

    Determination of types and amounts for clay minerals in soil are important in environmental, agricultural, and geological investigations. Many reliable methods have been established to identify clay mineral types. However, no reliable method for quantitative analysis of clay minerals has been established so far. In this study ...

  1. An improved method for calculating toxicity-based pollutant loads: Part 1. Method development. (United States)

    Smith, Rachael A; Warne, Michael St J; Mengersen, Kerrie; Turner, Ryan Dr


    Pollutant loads are a means for assessing regulatory compliance and setting targets to reduce pollution entering receiving waterbodies. However, a pollutant load is often comprised of multiple chemicals, which may exert joint toxicity on biota. When the ultimate goal for assessing pollutant loads is to protect ecosystems from adverse effects of toxicants, then the total pollutant load needs to be calculated based on the principles of mixture toxicology. In this article, an improved method is proposed to convert a pollutant load to a toxicity-based load (toxic load) using a modified toxic equivalency factor (TEF) derivation method. The method uses the relative potencies (RePs) of multiple species to represent the response of the ecological community. The TEF is calculated from a percentile of a cumulative distribution function (CDF) fitted to the RePs. The improvements permit the determination of which percentile of the CDF generates the most environmentally relevant and robust toxic loads. That is, environmental relevance ensures that a reduction in the toxic load is likely to result in a corresponding improvement in ecosystem health and robustness ensures that the calculation of the toxic loads is not biased by the reference chemical used. The improved methodology will therefore ensure that correct management decisions will be made and ultimately, a reduction in the toxic load will lead to a commensurate improvement in water quality. Integr Environ Assess Manag 2017;13:746-753. © 2016 SETAC. © 2016 SETAC.

  2. A nonlinear analytic function expansion nodal method for transient calculations

    Energy Technology Data Exchange (ETDEWEB)

    Joo, Han Gyn; Park, Sang Yoon; Cho, Byung Oh; Zee, Sung Quun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)


    The nonlinear analytic function expansion nodal (AFEN) method is applied to the solution of the time-dependent neutron diffusion equation. Since the AFEN method requires both the particular solution and the homogeneous solution to the transient fixed source problem, the derivation of the solution method is focused on finding the particular solution efficiently. To avoid complicated particular solutions, the source distribution is approximated by quadratic polynomials and the transient source is constructed such that the error due to the quadratic approximation is minimized, In addition, this paper presents a new two-node solution scheme that is derived by imposing the constraint of current continuity at the interface corner points. The method is verified through a series of application to the NEACRP PWR rod ejection benchmark problems. 6 refs., 2 figs., 1 tab. (Author)

  3. [Calculating method for crop water requirement based on air temperature]. (United States)

    Tao, Guo-Tong; Wang, Jing-Lei; Nan, Ji-Qin; Gao, Yang; Chen, Zhi-Fang; Song, Ni


    The importance of accurately estimating crop water requirement for irrigation forecast and agricultural water management has been widely recognized. Although it has been broadly adopted to determine crop evapotranspiration (ETc) via meteorological data and crop coefficient, most of the data in whether forecast are qualitative rather than quantitative except air temperature. Therefore, in this study, how to estimate ETc precisely only using air temperature data in forecast was explored, the accuracy of estimation based on different time scales was also investigated, which was believed to be beneficial to local irrigation forecast as well as optimal management of water and soil resources. Three parameters of Hargreaves equation and two parameters of McClound equation were corrected by using meteorological data of Xinxiang from 1970 to 2010, and Hargreaves equation was selected to calculate reference evapotranspiration (ET0) during the growth period of winter wheat. A model of calculating crop water requirement was developed to predict ETc at time scales of 1, 3, and 7 d intervals through combining Hargreaves equation and crop coefficient model based on air temperature. Results showed that the correlation coefficients between measured and predicted values of ETc reached 0.883 (1 d), 0.933 (3 d), and 0.959 (7 d), respectively. The consistency indexes were 0.94, 0.95 and 0.97, respectively, which showed that forecast error decreased with the increasing time scales. Forecasted accuracy with an error less than 1 mm x d(-1) was more than 80%, and that less than 2 mm x d(-1) was greater than 90%. This study provided sound basis for irrigation forecast and agricultural management in irrigated areas since the forecasted accuracy at each time scale was relatively high.

  4. Potential theoretic methods for far field sound radiation calculations (United States)

    Hariharan, S. I.; Stenger, Edward J.; Scott, J. R.


    In the area of computational acoustics, procedures which accurately predict the far-field sound radiation are much sought after. A systematic development of such procedures are found in a sequence of papers by Atassi. The method presented here is an alternate approach to predicting far field sound based on simple layer potential theoretic methods. The main advantages of this method are: it requires only a simple free space Green's function, it can accommodate arbitrary shapes of Kirchoff surfaces, and is readily extendable to three-dimensional problems. Moreover, the procedure presented here, though tested for unsteady lifting airfoil problems, can easily be adapted to other areas of interest, such as jet noise radiation problems. Results are presented for lifting airfoil problems and comparisons are made with the results reported by Atassi. Direct comparisons are also made for the flat plate case.

  5. Method for calculating voltage distribution along lengthy insulator strings

    Energy Technology Data Exchange (ETDEWEB)

    Perelman, L.S.


    This computer method is based on the simultaneous solution of a set of equations with potential coefficients for charges of conductors, tower and insulator caps, and a set of equations for the insulator capacitance chain. The effect of various factors on the voltage distribution along strings for 750 and 1150/1500 kV lines is considered.

  6. A new method for the calculation of Sommerfeld screening ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 56; Issue 6. A new method for ... Screening parameters; spin doublets; irregular doublets; subshell; energy values; Hertz law. ... It requires neither the knowledge of the energy separations of spin doublet levels nor is it based on the application of the Hertz law. The only ...

  7. Hourly Calculation Method of Air Source Heat Pump Behavior

    Directory of Open Access Journals (Sweden)

    Ludovico Danza


    Full Text Available The paper describes an hourly simplified model for the evaluation of the energy performance of heat pumps in cooling mode maintaining a high accuracy and low computational cost. This approach differs from the methods used for the assessment of the overall energy consumption of the building, normally placed in the so-called white or black box models, where the transient conduction equation is deterministically and stochastically solved, respectively. The present method wants to be the expression of the grey box model, taking place between the previous approaches. The building envelope is defined using a building thermal model realized with a 3 Resistance 1 Capacitance (3R1C thermal network based on the solution of the lumped capacitance method. The simplified model evaluates the energy efficiency ratio (EER of a heat pump through the determination of the hourly second law efficiency of a reversed Carnot cycle. The results of the simplified method were finally compared with those provided by EnergyPlus, a dynamic building energy simulation program, and those collected from an outdoor test cell in real working conditions. The results are presented in temperatures and energy consumptions profiles and are validated using the Bland-Altman test.

  8. Sub-pixel Area Calculation Methods for Estimating Irrigated Areas

    Directory of Open Access Journals (Sweden)

    Suraj Pandey


    Full Text Available The goal of this paper was to develop and demonstrate practical methods forcomputing sub-pixel areas (SPAs from coarse-resolution satellite sensor data. Themethods were tested and verified using: (a global irrigated area map (GIAM at 10-kmresolution based, primarily, on AVHRR data, and (b irrigated area map for India at 500-mbased, primarily, on MODIS data. The sub-pixel irrigated areas (SPIAs from coarse-resolution satellite sensor data were estimated by multiplying the full pixel irrigated areas(FPIAs with irrigated area fractions (IAFs. Three methods were presented for IAFcomputation: (a Google Earth Estimate (IAF-GEE; (b High resolution imagery (IAF-HRI; and (c Sub-pixel de-composition technique (IAF-SPDT. The IAF-GEE involvedthe use of “zoom-in-views” of sub-meter to 4-meter very high resolution imagery (VHRIfrom Google Earth and helped determine total area available for irrigation (TAAI or netirrigated areas that does not consider intensity or seasonality of irrigation. The IAF-HRI isa well known method that uses finer-resolution data to determine SPAs of the coarser-resolution imagery. The IAF-SPDT is a unique and innovative method wherein SPAs aredetermined based on the precise location of every pixel of a class in 2-dimensionalbrightness-greenness-wetness (BGW feature-space plot of red band versus near-infraredband spectral reflectivity. The SPIAs computed using IAF-SPDT for the GIAM was within2 % of the SPIA computed using well known IAF-HRI. Further the fractions from the 2 methods were significantly correlated. The IAF-HRI and IAF-SPDT help to determine annualized or gross irrigated areas (AIA that does consider intensity or seasonality (e.g., sum of areas from season 1, season 2, and continuous year-round crops. The national census based irrigated areas for the top 40 irrigated nations (which covers about 90% of global irrigation was significantly better related (and had lesser uncertainties and errors when

  9. Method for Calculation of Steam-Compression Heat Transformers

    Directory of Open Access Journals (Sweden)

    S. V. Zditovetckaya


    Full Text Available The paper considers a method for joint numerical analysis of cycle parameters and heatex-change equipment of steam-compression heat transformer contour that takes into account a non-stationary operational mode and irreversible losses in devices and pipeline contour. The method has been realized in the form of the software package and can be used while making design or selection of a heat transformer with due account of a coolant and actual equipment being included in its structure.The paper presents investigation results revealing influence of pressure loss in an evaporator and a condenser from the side of the coolant caused by a friction and local resistance on power efficiency of the heat transformer which is operating in the mode of refrigerating and heating installation and a thermal pump. Actually obtained operational parameters of the thermal pump in the nominal and off-design operatinal modes depend on the structure of the concrete contour equipment.

  10. Influence of the GZ calculation method on parametric roll prediction

    DEFF Research Database (Denmark)

    Vidic-Perunovic, Jelena


    to obtain the probability that the roll motion will exceed a given limiting angle. The results have been compared to the results by a Monte Carlo simulation. Using FORM the computational time is greatly reduced as compared to direct simulations, still retaining the probability of failure of the correct...... to on-board decision support systems, where a computationally efficient method is needed in order to have an operationally feasible time frame....

  11. The DV-Xα molecular-orbital calculation method

    CERN Document Server

    Ishii, Tomohiko; Ogasawara, Kazuyoshi


    This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.

  12. Effective and efficient method of calculating Bessel beam fields

    CSIR Research Space (South Africa)

    Litvin, IA


    Full Text Available -ordinates. The success of the method is shown for the case of Bessel beams and Bessel-Gauss fields passing through non-transparent obstacles, as well as the for case of these fields propagating through a scattering medium. Keywords: Bessel beams, scattering media... is the reconstruction of their amplitude and phase immediately behind an obstacle9-15. This property has been exploited for a range of applications, from optical tweezers to the optical probing of scattering media. The property can be explained by considering...

  13. Preconditioned Conjugate Gradient methods for low speed flow calculations (United States)

    Ajmani, Kumud; Ng, Wing-Fai; Liou, Meng-Sing


    An investigation is conducted into the viability of using a generalized Conjugate Gradient-like method as an iterative solver to obtain steady-state solutions of very low-speed fluid flow problems. Low-speed flow at Mach 0.1 over a backward-facing step is chosen as a representative test problem. The unsteady form of the two dimensional, compressible Navier-Stokes equations are integrated in time using discrete time-steps. The Navier-Stokes equations are cast in an implicit, upwind finite-volume, flux split formulation. The new iterative solver is used to solve a linear system of equations at each step of the time-integration. Preconditioning techniques are used with the new solver to enhance the stability and the convergence rate of the solver and are found to be critical to the overall success of the solver. A study of various preconditioners reveals that a preconditioner based on the lower-upper (L-U)-successive symmetric over-relaxation iterative scheme is more efficient than a preconditioner based on incomplete L-U factorizations of the iteration matrix. The performance of the new preconditioned solver is compared with a conventional line Gauss-Seidel relaxation (LGSR) solver. Overall speed-up factors of 28 (in terms of global time-steps required to converge to a steady-state solution) and 20 (in terms of total CPU time on one processor of a CRAY-YMP) are found in favor of the new preconditioned solver, when compared with the LGSR solver.

  14. An analytic electromagnetic calculation method for performance evolution of doubly fed induction generators for wind turbines

    DEFF Research Database (Denmark)

    Zhang, Wen-juan; Huang, Shou-dao; Chen, Zhe


    was established, which consisted of three iterative calculation loops, including magnetic saturation coefficient, electromotive force and total output power. All of the electromagnetic and performance data of DIFG can be calculated conveniently by the established calculation procedure, which can be used......An analytic electromagnetic calculation method for doubly fed induction generator (DFIG) in wind turbine system was presented. Based on the operation principles, steady state equivalent circuit and basic equations of DFIG, the modeling for electromagnetic calculation of DFIG was proposed....... The electromagnetic calculation of DFIG was divided into three steps: the magnetic flux calculation, parameters derivation and performance checks. For each step, the detailed numeric calculation formulas were all derived. Combining the calculation formulas, the whole electromagnetic calculation procedure...

  15. Solution of Cubic Equations by Iteration Methods on a Pocket Calculator (United States)

    Bamdad, Farzad


    A method to provide students a vision of how they can write iteration programs on an inexpensive programmable pocket calculator, without requiring a PC or a graphing calculator is developed. Two iteration methods are used, successive-approximations and bisection methods.


    Energy Technology Data Exchange (ETDEWEB)

    Perfetti, Christopher M [ORNL; Rearden, Bradley T [ORNL


    This work introduces a new approach for calculating sensitivity coefficients for generalized neutronic responses to nuclear data uncertainties using continuous-energy Monte Carlo methods. The approach presented in this paper, known as the GEAR-MC method, allows for the calculation of generalized sensitivity coefficients for multiple responses in a single Monte Carlo calculation with no nuclear data perturbations or knowledge of nuclear covariance data. The theory behind the GEAR-MC method is presented here, and proof of principle is demonstrated by using the GEAR-MC method to calculate sensitivity coefficients for responses in several 3D, continuous-energy Monte Carlo applications.

  17. A method of solid-solid phase equilibrium calculation by molecular dynamics. (United States)

    Karavaev, A V; Dremov, V V


    A method for evaluation of solid-solid phase equilibrium curves in molecular dynamics simulation for a given model of interatomic interaction is proposed. The method allows to calculate entropies of crystal phases and provides an accuracy comparable with that of the thermodynamic integration method by Frenkel and Ladd while it is much simpler in realization and less intense computationally. The accuracy of the proposed method was demonstrated in MD calculations of entropies for EAM potential for iron and for MEAM potential for beryllium. The bcc-hcp equilibrium curves for iron calculated for the EAM potential by the thermodynamic integration method and by the proposed one agree quite well.

  18. Calculating thermal radiation of a vibrational nonequilibrium gas flow using the method of k-distribution (United States)

    Molchanov, A. M.; Bykov, L. V.; Yanyshev, D. S.


    The method has been developed to calculate infrared radiation of vibrational nonequilibrium gas based on k-distribution. A comparison of the data on the calculated nonequilibrium radiation with results of other authors and with experimental data has shown satisfactory agreement. It is shown that the results of calculation of radiation intensity using nonequilibrium and equilibrium methods significantly differ from each other. The discrepancy increases with increasing height (decreasing pressure) and can exceed an order of magnitude.

  19. Development and Analysis of Train Brake Curve Calculation Methods with Complex Simulation

    Directory of Open Access Journals (Sweden)

    Geza Tarnai


    Full Text Available This paper describes an efficient method using simulation for developing and analyzing train brake curve calculation methods for the on-board computer of the ETCS system. An application example with actual measurements is also presented.

  20. arXiv Multi-loop calculations: numerical methods and applications

    CERN Document Server

    Borowka, S.; Jahn, S.; Jones, S.P.; Kerner, M.; Schlenk, J.


    We briefly review numerical methods for calculations beyond one loop and then describe new developments within the method of sector decomposition in more detail. We also discuss applications to two-loop integrals involving several mass scales.


    Directory of Open Access Journals (Sweden)



    Full Text Available Originally known as the Estimated Cost System, it has evolved, nowadays being called Standard Cost Accounting. Standard cost calculation method is based on scheduled cost, pre-calculated, set before the start of the manufacturing process itself. This method allows the determination of the elements that influence the amount of costs and their deviations from the predetermined costs.

  2. Comparison of Different Numerical Methods for Quality Factor Calculation of Nano and Micro Photonic Cavities

    DEFF Research Database (Denmark)

    Taghizadeh, Alireza; Mørk, Jesper; Chung, Il-Sug


    Four different numerical methods for calculating the quality factor and resonance wavelength of a nano or micro photonic cavity are compared. Good agreement was found for a wide range of quality factors. Advantages and limitations of the different methods are discussed.......Four different numerical methods for calculating the quality factor and resonance wavelength of a nano or micro photonic cavity are compared. Good agreement was found for a wide range of quality factors. Advantages and limitations of the different methods are discussed....

  3. Conventional method for the calculation of the global energy cost of buildings; Methode conventionnelle de calcul du cout global energetique des batiments

    Energy Technology Data Exchange (ETDEWEB)



    A working group driven by Electricite de France (EdF), Chauffage Fioul and Gaz de France (GdF) companies has been built with the sustain of several building engineering companies in order to clarify the use of the method of calculation of the global energy cost of buildings. This global cost is an economical decision help criterion among others. This press kit presents, first, the content of the method (input data, calculation of annual expenses, calculation of the global energy cost, display of results and limitations of the method). Then it fully describes the method and its appendixes necessary for its implementation: economical and financial context, general data of the project in progress, environmental data, occupation and comfort level, variants, investment cost of energy systems, investment cost for the structure linked with the energy system, investment cost for other invariant elements of the structure, calculation of consumptions (space heating, hot water, ventilation), maintenance costs (energy systems, structure), operation and exploitation costs, tariffs and consumption costs and taxes, actualized global cost, annualized global cost, comparison between variants. The method is applied to a council building of 23 flats taken as an example. (J.S.)

  4. Calculation method for laser radar cross sections of rotationally symmetric targets. (United States)

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


    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.

  5. The Calculation Methods of the Specific Fuel Rate in Combined Heat and Electricity Production

    Directory of Open Access Journals (Sweden)

    I. A. Chuchueva


    Full Text Available The paper discusses a specific fuel rate in combined heat and electricity production using CHP technology. There are two objectives for calculation of specific fuel rate: a CHP technical efficiency estimate, b increasing CHP competitiveness at electricity and district heat markets. Currently, development of a number of thermo-dynamical methods of calculation solves the first problem while to solve the second one there is a number of developed economical methods of calculation. In Russia despite a decade of the wholesale electricity market progress the CHP market offers are still tightly connected with technical efficiency rate. To estimate the technical efficiency rate is widely used the least effective thermo-dynamical method – so called “physical” method”. The paper formulates a problem statement that is the specific fuel rate calculation and reviews the most widely applied methods. The review consists of two parts: in the first the Russian methods are discussed, and in the second one the methods widely used in the countries with highly developed electricity and district heat markets. A new thermo-dynamical method to calculate the specific fuel rate is introduced, which uses the linear characteristic curves of a steam turbine. The developed method allows us to take into consideration the energy inequality of the CHP products. Another advantages of this new method are calculation simplicity and small number of input data. To compare the effectiveness of different methods were introduced comparison rules and also calculations were performed. The comparison of thermo-dynamical methods shows that the most effective methods are an exergy method and also the method that takes into consideration the reduced generation of electricity (work method. Calculation complexity and large number of input data are main disadvantages of these methods. The comparison of economical methods shows that the most effective from stated point of view are a

  6. Calculation method of reliability on combine harvester transmission belt by considering dynamic stress (United States)

    Guan, Zhuohuai; Li, Liang; Wu, Chongyou


    Transmission belt is one of the most likely to fail parts of combine harvester, which affecting the machine reliability seriously. Dynamic strength occurs along with vibration during the operation and must be taken into account when calculating reliability, especially in harsh working environment like harvesting. However, the existing calculation method of reliability on combine harvester transmission belt didn’t take the dynamic strength into account. In this research, a reliability calculation method was proposed based on the dynamic analysis of transmission belt. The nonlinear dynamic equation was built using string and beam model. Through the equation, relationship between belt speed and dynamic stress was deduced. Considering dynamic stress and regarding uncertain parameters as random uncertain parameters, reliability calculation model was built. Finally, an example was presented and the above mentioned dynamic reliability calculation method was simulated to verify the theoretical analysis in this paper and tested by the Monte-Carlo method.

  7. The Three-Point Sinuosity Method for Calculating the Fractal Dimension of Machined Surface Profile (United States)

    Zhou, Yuankai; Li, Yan; Zhu, Hua; Zuo, Xue; Yang, Jianhua


    The three-point sinuosity (TPS) method is proposed to calculate the fractal dimension of surface profile accurately. In this method, a new measure, TPS is defined to present the structural complexity of fractal curves, and has been proved to follow the power law. Thus, the fractal dimension can be calculated through the slope of the fitted line in the log-log plot. The Weierstrass-Mandelbrot (W-M) fractal curves, as well as the real surface profiles obtained by grinding, sand blasting and turning, are used to validate the effectiveness of the proposed method. The calculation values are compared to those obtained from root-mean-square (RMS) method, box-counting (BC) method and variation method. The results show that the TPS method has the widest scaling region, the least fit error and the highest accuracy among the methods examined, which demonstrates that the fractal characteristics of the fractal curves can be well revealed by the proposed method.

  8. Improvement of calculation method for electrical parameters of short network of ore-thermal furnaces (United States)

    Aliferov, A. I.; Bikeev, R. A.; Goreva, L. P.


    The paper describes a new calculation method for active and inductive resistance of split interleaved current leads packages in ore-thermal electric furnaces. The method is developed on basis of regression analysis of dependencies of active and inductive resistances of the packages on their geometrical parameters, mutual disposition and interleaving pattern. These multi-parametric calculations have been performed with ANSYS software. The proposed method allows solving split current lead electrical parameters minimization and balancing problems for ore-thermal furnaces.

  9. Integration method to calculate the stress field in the optical fiber (United States)

    Ji, Minning; Chen, Dandan; Huang, Liujun


    An integration method based on superposition theorem to calculate the stress field in the optical fiber with arbitrary shape stress elements is derived. The identity between the theoretical analysis result and the integration method in the optical fiber with sector shape bow-tie stress elements is proved. The integration method calculation is compared with the Comsol Multiphysics software simulation and they are agreed well with each other.

  10. A new method for calculating the average period of current assets turnover in the analyzed period

    Directory of Open Access Journals (Sweden)

    Kulakova Julija Nikolaevna


    Full Text Available The aim of this study is to develop a new method for calculating the average period of current assets turnover during the analyzed period without using of financial results (revenue, cost, etc.. To prove the advantages of the proposed method in comparison with the traditional method of calculating turnover the example of estimating the mean residence time in the analyzed period of working capital in the form of receivables is developed.

  11. Calculation methods for SPF for heat pump systems for comparison, system choice and dimensioning

    Energy Technology Data Exchange (ETDEWEB)

    Nordman, Roger; Andersson, Kajsa; Axell, Monica; Lindahl, Markus


    In this project, results from field measurements of heat pumps have been collected and summarised. Also existing calculation methods have been compared and summarised. Analyses have been made on how the field measurements compare to existing calculation models for heat pumps Seasonal Performance Factor (SPF), and what deviations may depend on. Recommendations for new calculation models are proposed, which include combined systems (e.g. solar - HP), capacity controlled heat pumps and combined DHW and heating operation

  12. A collocation method for surface tension calculations with the density gradient theory

    DEFF Research Database (Denmark)

    Larsen, Peter Mahler; Maribo-Mogensen, Bjørn; Kontogeorgis, Georgios M.


    Surface tension calculations are important in many industrial applications and over a wide range of temperatures, pressures and compositions. Empirical parachor methods are not suitable over a wide condition range and the combined use of density gradient theory with equations of state has been...... proposed in literature. Often, many millions of calculations are required in the gradient theory methods, which is computationally very intensive. In this work, we have developed an algorithm to calculate surface tensions an order of magnitude faster than the existing methods, with no loss of accuracy...

  13. Error Correction of EMTDC Line and Cable Series Impedance Calculations Compared to Traditional Methods

    DEFF Research Database (Denmark)

    Sørensen, Stefan; Nielsen, Hans Ove


    In this paper we present comparison of different line and cable series impedance calculation methods, where the correction of a discovered PSCAD/EMIDC v.3.0.8 calculation error of the cable series impedance results n deviation under 0.1% instead of the previous method which gave approximately 10%......% deviation to other methods. The correction is done by adjusting he earth return path impedance for the cable model, and will thereby form the basis for a future comparison with measured data from a real full scale earth fault experiment on a mixed line and cable network.......In this paper we present comparison of different line and cable series impedance calculation methods, where the correction of a discovered PSCAD/EMIDC v.3.0.8 calculation error of the cable series impedance results n deviation under 0.1% instead of the previous method which gave approximately 10...

  14. Simplified calculation methods for all-vertical-piled wharf in offshore deep water (United States)

    Wang, Yuan-zhan; He, Lin-lin


    All-vertical-piled wharf is a kind of high-piled wharf, but it is extremely different from the traditional ones in some aspects, such as the structural property, bearing characteristics, failure mechanism, and static or dynamic calculation methods. In this paper, the finite element method (FEM) and theoretical analysis method are combined to analyze the structural property, bearing behavior and failure mode of the all-vertical-piled wharf in offshore deep water, and to establish simplified calculation methods determining the horizontal static ultimate bearing capacity and the dynamic response for the all-vertical-piled wharf. Firstly, the bearing capability and failure mechanism for all-vertical-piled wharf are studied by use of FEM, and the failure criterion is put forward for all-vertical-piled wharf based on the `plastic hinge'. According to the failure criterion and P-Y curve method, the simplified calculation method of the horizontal static ultimate bearing capacity for all-vertical-piled wharf is proposed, and it is verified that the simplified method is reasonable by comparison with the FEM. Secondly, the displacement dynamic magnification factor for the all-vertical-piled wharf under wave cyclic loads and ship impact loads is calculated by the FEM and the theory formula based on the single degree of freedom (SDOF) system. The results obtained by the two methods are in good agreement with each other, and the simplified calculation method of the displacement dynamic magnification factor for all-vertical-piled wharf under dynamic loads is proposed. Then the simplified calculation method determining the dynamic response for the all-vertical-piled wharf is proposed in combination with P-Y curve method. That is, the dynamic response of the structure can be obtained through the static calculation results of P-Y curve method multiplied by the displacement dynamic magnification factor. The feasibility of the simplified dynamic response method is verified by

  15. A Simple and Convenient Method of Multiple Linear Regression to Calculate Iodine Molecular Constants (United States)

    Cooper, Paul D.


    A new procedure using a student-friendly least-squares multiple linear-regression technique utilizing a function within Microsoft Excel is described that enables students to calculate molecular constants from the vibronic spectrum of iodine. This method is advantageous pedagogically as it calculates molecular constants for ground and excited…

  16. A method for calculating and continuing static solutions for flexible multibody systems

    NARCIS (Netherlands)

    Meijaard, J.P.


    This presentation describes some modifications in the calculation of static solutions in the program SPACAR and the implementation of an arc continuation method to calculate a branch of static solutions for varying parameters. The equations to be solved are stated in a descriptor form, which can be

  17. Calculation of the potential field in nerve stimulation using a multigrid method

    NARCIS (Netherlands)

    Hoekema, R.; Hoekema, Rudolf; Struijk, J.J.; Struijk, Johannes J.; Venner, Cornelis H.; Goodall, E.V.; Goodall, Eleanor V.; Holsheimer, J.


    This paper deals with the first step in the modeling of newe stimulation: the calculation of the potential field in a 3D volume conductor model of the nerve. surroundings and electrodes. Because of its time efficiency, a multigrid method was used to calculate the field. Compared to a Gauss-Seidel

  18. Fast calculation of spherical computer generated hologram using spherical wave spectrum method. (United States)

    Jackin, Boaz Jessie; Yatagai, Toyohiko


    A fast calculation method for computer generation of spherical holograms in proposed. This method is based on wave propagation defined in spectral domain and in spherical coordinates. The spherical wave spectrum and transfer function were derived from boundary value solutions to the scalar wave equation. It is a spectral propagation formula analogous to angular spectrum formula in cartesian coordinates. A numerical method to evaluate the derived formula is suggested, which uses only N(logN)2 operations for calculations on N sampling points. Simulation results are presented to verify the correctness of the proposed method. A spherical hologram for a spherical object was generated and reconstructed successfully using the proposed method.

  19. Integral method for the calculation of three-dimensional, laminar and turbulent boundary layers (United States)

    Stock, H. W.


    The method for turbulent flows is a further development of an existing method; profile families with two parameters and a lag entrainment method replace the simple entrainment method and power profiles with one parameter. The method for laminar flows is a new development. Moment of momentum equations were used for the solution of the problem, the profile families were derived from similar solutions of boundary layer equations. Laminar and turbulent flows at the wings were calculated. The influence of wing tapering on the boundary layer development was shown. The turbulent boundary layer for a revolution ellipsoid is calculated for 0 deg and 10 deg incidence angles.

  20. A Failure Probability Calculation Method for Power Equipment Based on Multi-Characteristic Parameters

    Directory of Open Access Journals (Sweden)

    Hang Liu


    Full Text Available Although traditional fault diagnosis methods can qualitatively identify the failure modes for power equipment, it is difficult to evaluate the failure probability quantitatively. In this paper, a failure probability calculation method for power equipment based on multi-characteristic parameters is proposed. After collecting the historical data of different fault characteristic parameters, the distribution functions and the cumulative distribution functions of each parameter, which are applied to dispersing the parameters and calculating the differential warning values, are calculated by using the two-parameter Weibull model. To calculate the membership functions of parameters for each failure mode, the Apriori algorithm is chosen to mine the association rules between parameters and failure modes. After that, the failure probability of each failure mode is obtained by integrating the membership functions of different parameters by a weighted method, and the important weight of each parameter is calculated by the differential warning values. According to the failure probability calculation result, the series model is established to estimate the failure probability of the equipment. Finally, an application example for two 220 kV transformers is presented to show the detailed process of the method. Compared with traditional fault diagnosis methods, the calculation results not only identify the failure modes correctly, but also reflect the failure probability changing trend of the equipment accurately.

  1. Numerical calculation of acoustic radiation from band-vibrating structures via FEM/FAQP method

    Directory of Open Access Journals (Sweden)

    GAO Honglin


    Full Text Available The Finite Element Method (FEM combined with the Frequency Averaged Quadratic Pressure method (FAQP are used to calculate the acoustic radiation of structures excited in the frequency band. The surface particle velocity of stiffened cylindrical shells under frequency band excitation is calculated using finite element software, the normal vibration velocity is converted from the surface particle velocity to calculate the average energy source (frequency averaged across intensity, frequency averaged across pressure and frequency averaged across velocity, and the FAQP method is used to calculate the average sound pressure level within the bandwidth. The average sound pressure levels are then compared with the bandwidth using finite element and boundary element software, and the results show that FEM combined with FAQP is more suitable for high frequencies and can be used to calculate the average sound pressure level in the 1/3 octave band with good stability, presenting an alternative to applying frequency-by-frequency calculation and the average frequency process. The FEM/FAQP method can be used as a prediction method for calculating acoustic radiation while taking the randomness of vibration at medium and high frequencies into consideration.

  2. A Novel Energy Yields Calculation Method for Irregular Wind Farm Layout

    DEFF Research Database (Denmark)

    Hou, Peng; Hu, Weihao; Soltani, Mohsen


    for the energy yields in irregular wind farm considering wake effect would be difficult.In this paper, a mathematical model which includes the impacts of the variation of both wind direction and velocityon wake effect is established. Based on the wake model, a binary matrix method is proposed for the energy...... yields calculation forirregular wind farms.The results show that the proposed wake model is effective in calculating the wind speeddeficit. The calculation framework is applicable for energy yields calculation in irregular wind farms....

  3. Improved method of generating bit reversed numbers for calculating fast fourier transform

    Digital Repository Service at National Institute of Oceanography (India)

    Suresh, T.

    Fast Fourier Transform (FFT) is an important tool required for signal processing in defence applications. This paper reports an improved method for generating bit reversed numbers needed in calculating FFT using radix-2. The refined algorithm takes...

  4. Innovative methods for calculation of freeway travel time using limited data : executive summary report. (United States)


    ODOTs policy for Dynamic Message Sign : utilization requires travel time(s) to be displayed as : a default message. The current method of : calculating travel time involves a workstation : operator estimating the travel time based upon : observati...

  5. Numerical Methods for the Stray-Field Calculation: A Comparison of recently developed Algorithms

    CERN Document Server

    Abert, Claas; Selke, Gunnar; Drews, André; Schrefl, Thomas


    Different numerical approaches for the stray-field calculation in the context of micromagnetic simulations are investigated. We compare finite difference based fast Fourier transform methods, tensor grid methods and the finite-element method with shell transformation in terms of computational complexity, storage requirements and accuracy tested on several benchmark problems. These methods can be subdivided into integral methods (fast Fourier transform methods, tensor-grid method) which solve the stray field directly and in differential equation methods (finite-element method), which compute the stray field as the solution of a partial differential equation. It turns out that for cuboid structures the integral methods, which work on cuboid grids (fast Fourier transform methods and tensor grid methods) outperform the finite-element method in terms of the ratio of computational effort to accuracy. Among these three methods the tensor grid method is the fastest. However, the use of the tensor grid method in the c...

  6. Applying Activity Based Costing (ABC) Method to Calculate Cost Price in Hospital and Remedy Services. (United States)

    Rajabi, A; Dabiri, A


    Activity Based Costing (ABC) is one of the new methods began appearing as a costing methodology in the 1990's. It calculates cost price by determining the usage of resources. In this study, ABC method was used for calculating cost price of remedial services in hospitals. To apply ABC method, Shahid Faghihi Hospital was selected. First, hospital units were divided into three main departments: administrative, diagnostic, and hospitalized. Second, activity centers were defined by the activity analysis method. Third, costs of administrative activity centers were allocated into diagnostic and operational departments based on the cost driver. Finally, with regard to the usage of cost objectives from services of activity centers, the cost price of medical services was calculated. The cost price from ABC method significantly differs from tariff method. In addition, high amount of indirect costs in the hospital indicates that capacities of resources are not used properly. Cost price of remedial services with tariff method is not properly calculated when compared with ABC method. ABC calculates cost price by applying suitable mechanisms but tariff method is based on the fixed price. In addition, ABC represents useful information about the amount and combination of cost price services.


    A hybrid of the finite-difference method and the discrete-wavenumber method is developed to calculate radar traces. The method is based on a three-dimensional model defined in the Cartesian coordinate system; the electromag-netic properties of the model are symmetric with respect...

  8. Theoretical analysis of three methods for calculating thermal insulation of clothing from thermal manikin. (United States)

    Huang, Jianhua


    There are three methods for calculating thermal insulation of clothing measured with a thermal manikin, i.e. the global method, the serial method, and the parallel method. Under the condition of homogeneous clothing insulation, these three methods yield the same insulation values. If the local heat flux is uniform over the manikin body, the global and serial methods provide the same insulation value. In most cases, the serial method gives a higher insulation value than the global method. There is a possibility that the insulation value from the serial method is lower than the value from the global method. The serial method always gives higher insulation value than the parallel method. The insulation value from the parallel method is higher or lower than the value from the global method, depending on the relationship between the heat loss distribution and the surface temperatures. Under the circumstance of uniform surface temperature distribution over the manikin body, the global and parallel methods give the same insulation value. If the constant surface temperature mode is used in the manikin test, the parallel method can be used to calculate the thermal insulation of clothing. If the constant heat flux mode is used in the manikin test, the serial method can be used to calculate the thermal insulation of clothing. The global method should be used for calculating thermal insulation of clothing for all manikin control modes, especially for thermal comfort regulation mode. The global method should be chosen by clothing manufacturers for labelling their products. The serial and parallel methods provide more information with respect to the different parts of clothing.

  9. Calculation reduction method for color computer-generated hologram using color space conversion

    CERN Document Server

    Shimobaba, Tomoyoshi; Oikawa, Minoru; Takada, Naoki; Okada, Naohisa; Endo, Yutaka; Hirayama, Ryuji; Ito, Tomoyoshi


    We report a calculation reduction method for color computer-generated holograms (CGHs) using color space conversion. Color CGHs are generally calculated on RGB space. In this paper, we calculate color CGHs in other color spaces: for example, YCbCr color space. In YCbCr color space, a RGB image is converted to the luminance component (Y), blue-difference chroma (Cb) and red-difference chroma (Cr) components. In terms of the human eye, although the negligible difference of the luminance component is well-recognized, the difference of the other components is not. In this method, the luminance component is normal sampled and the chroma components are down-sampled. The down-sampling allows us to accelerate the calculation of the color CGHs. We compute diffraction calculations from the components, and then we convert the diffracted results in YCbCr color space to RGB color space.

  10. Bending Moment Calculations for Piles Based on the Finite Element Method

    Directory of Open Access Journals (Sweden)

    Yu-xin Jie


    Full Text Available Using the finite element analysis program ABAQUS, a series of calculations on a cantilever beam, pile, and sheet pile wall were made to investigate the bending moment computational methods. The analyses demonstrated that the shear locking is not significant for the passive pile embedded in soil. Therefore, higher-order elements are not always necessary in the computation. The number of grids across the pile section is important for bending moment calculated with stress and less significant for that calculated with displacement. Although computing bending moment with displacement requires fewer grid numbers across the pile section, it sometimes results in variation of the results. For displacement calculation, a pile row can be suitably represented by an equivalent sheet pile wall, whereas the resulting bending moments may be different. Calculated results of bending moment may differ greatly with different grid partitions and computational methods. Therefore, a comparison of results is necessary when performing the analysis.

  11. Comparison of Methods Used in Calculated of Cooling Loads: The Case of Elementary School

    Directory of Open Access Journals (Sweden)



    Full Text Available Nowadays, in terms of continuity of indoor environment comfort conditions and decreased initial investment, maintenance and operating costs, selected of a appropriate cooling system is important in buildings. In the selection of cooling system, system capacity need to determine according to building cooling load. That cooling load is not calculated in the reliability way cause selected cooling system that is not suitable to building, increase cooling system cost and aggravation indoor environment comfort conditions. Therefore, the reliability calculation method should be used in the calculation of building cooling loads. There are several methods that calculates building cooling loads. In this study, TEDT/TA, HB, TFM, CLTD/SCL/CLF and RTS methods that are used commonly from this methods are compared according to their using data, coefficients and calculation procedure. The elementary school that is located in İstanbul is selected to compared of numerical differences among these methods and cooling loads of this building for July 21 that is design day are determined according to calculation templates prepared in MS Excel using TEDT/TA, TFM, CLTD/SCL/CLF and RTS methods. Obtained results are found difference between 5% and 25% according to building occupancy period.

  12. On the calculation of the topographic wetness index: evaluation of different methods based on field observations

    Directory of Open Access Journals (Sweden)

    R. Sørensen


    Full Text Available The topographic wetness index (TWI, ln(a/tanβ, which combines local upslope contributing area and slope, is commonly used to quantify topographic control on hydrological processes. Methods of computing this index differ primarily in the way the upslope contributing area is calculated. In this study we compared a number of calculation methods for TWI and evaluated them in terms of their correlation with the following measured variables: vascular plant species richness, soil pH, groundwater level, soil moisture, and a constructed wetness degree. The TWI was calculated by varying six parameters affecting the distribution of accumulated area among downslope cells and by varying the way the slope was calculated. All possible combinations of these parameters were calculated for two separate boreal forest sites in northern Sweden. We did not find a calculation method that performed best for all measured variables; rather the best methods seemed to be variable and site specific. However, we were able to identify some general characteristics of the best methods for different groups of measured variables. The results provide guiding principles for choosing the best method for estimating species richness, soil pH, groundwater level, and soil moisture by the TWI derived from digital elevation models.

  13. Using matrix summation method for three dimensional dose calculation in brachytherapy. (United States)

    Zibandeh-Gorji, Mahmoud; Mowlavi, Ali Asghar; Mohammadi, Saeed


    The purpose of this study is to calculate radiation dose around a brachytherapy source in a water phantom for different seed locations or rotation the sources by the matrix summation method. Monte Carlo based codes like MCNP are widely used for performing radiation transport calculations and dose evaluation in brachytherapy. But for complicated situations, like using more than one source, moving or rotating the source, the routine Monte Carlo method for dose calculation needs a long time running. The MCNPX code has been used to calculate radiation dose around a (192)Ir brachytherapy source and saved in a 3D matrix. Then, we used this matrix to evaluate the absorbed dose in any point due to some sources or a source which shifted or rotated in some places by the matrix summation method. Three dimensional (3D) dose results and isodose curves were presented for (192)Ir source in a water cube phantom shifted for 10 steps and rotated for 45 and 90° based on the matrix summation method. Also, we applied this method for some arrays of sources. The matrix summation method can be used for 3D dose calculations for any brachytherapy source which has moved or rotated. This simple method is very fast compared to routine Monte Carlo based methods. In addition, it can be applied for dose optimization study.

  14. X-ray tube output based calculation of patient entrance surface dose: validation of the method

    Energy Technology Data Exchange (ETDEWEB)

    Harju, O.; Toivonen, M.; Tapiovaara, M.; Parviainen, T. [Radiation and Nuclear Safety Authority, Helsinki (Finland)


    X-ray departments need methods to monitor the doses delivered to the patients in order to be able to compare their dose level to established reference levels. For this purpose, patient dose per radiograph is described in terms of the entrance surface dose (ESD) or dose-area product (DAP). The actual measurement is often made by using a DAP-meter or thermoluminescent dosimeters (TLD). The third possibility, the calculation of ESD from the examination technique factors, is likely to be a common method for x-ray departments that do not have the other methods at their disposal or for examinations where the dose may be too low to be measured by the other means (e.g. chest radiography). We have developed a program for the determination of ESD by the calculation method and analysed the accuracy that can be achieved by this indirect method. The program calculates the ESD from the current time product, x-ray tube voltage, beam filtration and focus- to-skin distance (FSD). Additionally, for calibrating the dose calculation method and thereby improving the accuracy of the calculation, the x-ray tube output should be measured for at least one x-ray tube voltage value in each x-ray unit. The aim of the present work is to point out the restrictions of the method and details of its practical application. The first experiences from the use of the method will be summarised. (orig.)

  15. Roundtrip matrix method for calculating the leaky resonant modes of open nanophotonic structures

    DEFF Research Database (Denmark)

    de Lasson, Jakob Rosenkrantz; Kristensen, Philip Trøst; Mørk, Jesper


    We present a numerical method for calculating quasi-normal modes of open nanophotonic structures. The method is based on scattering matrices and a unity eigenvalue of the roundtrip matrix of an internal cavity, and we develop it in detail with electromagnetic fields expanded on Bloch modes...... of periodic structures. This procedure is simpler to implement numerically and more intuitive than previous scattering matrix methods, and any routine based on scattering matrices can benefit from the method. We demonstrate the calculation of quasi-normal modes for two-dimensional photonic crystals where...

  16. A New Method for Calculating the Transfer Functions in Quasiresonant Converters

    Directory of Open Access Journals (Sweden)

    LASCU, M.


    Full Text Available A matrix method for deriving the audiosusceptibility and the control to output transfer functions in quasiresonant converters (QRCs is presented. The method is based on the state-space description of the parent converter and it has the advantage of generality in the sense it can be applied to any topology. Moreover, it can be easily absorbed in MATLAB under Symbolic Toolbox, substantially reducing the calculation effort and time. Using this method the control to output transfer function of the QRC Cuk converter is calculated for the first time. The method is verified compared to other tools and perfect agreement is observed for second order classical converters.

  17. Fast three-step method for shear moduli calculation from quartz crystal resonator measurements. (United States)

    Behling, C; Lucklum, R; Hauptmann, P


    Quartz crystal resonator measurements can be used for polymer material characterization. The non-gravimetric regime of these resonators is exploited: the electrical response of polymer-coated quartz resonators depends on the polymer shear modulus. Previously reported methods employ an electrical admittance analysis together with difficult and time-consuming data fitting procedures to calculate the film shear modulus. This contribution presents a fast and accurate three-step method for the calculation of complex shear moduli of polymer films from quartz crystal resonator measurements. In the first step, the acoustic load impedance is calculated from the electrical admittance of the quartz crystal. The key point of this method is the application of a family of approximations for the calculation of the shear modulus from the acoustic load impedance in the second step. In the third step, the best approximation is improved further in an iterative procedure.

  18. Numerical method for calculating sound radiation characteristics of plate structure excited by turbulent boundary layer

    Directory of Open Access Journals (Sweden)

    LI Zuhui


    Full Text Available As the turbulent boundary layer (TBL is one of the most important sources of vibration and noise in underwater vehicles, there is an important significance in studying the numerical method for the calculation of flow-induced noise. In this paper, the methods of Principal Component Analysis (PCA and Vibro-Acoustic Transfer Vectors (VATV based on LMS Virtual Lab software are used to calculate the sound characteristics of a plate structure excited by TBL. The Corcos model of the wave number-frequency spectrum of the wall pressure field beneath the TBL is used to describe random excitation. By comparing the calculating time and sound pressure auto power spectra curves of the two methods, the following conclusions are obtained: both the VATV method and PCA method can be used effectively for the calculation of the flow-induced noise of structures excited by the TBL, and the results of the two methods match; the VATV method can quickly forecast the structure of flow-induced noise and takes up fewer computing resources than the PCA method; the PCA method can also obtain the structure vibration response in comparison with the VATV method. The current work can serve as a reference for the rapid prediction of the flow-induced noise of underwater structures.

  19. Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes. (United States)

    Chaparro, Diego; Alí-Torres, Jorge


    Molecular phenomena involving electron transfer and reduction/oxidation processes are of the utmost importance in chemistry. However, accurate computational calculations of standard reduction potentials (SRPs) for transition metal complexes are still challenging. For this reason, some computational strategies have been proposed in order to overcome the main limitations in SRP calculations for copper complexes. However, these strategies are limited to particular coordination spheres and do not represent a general methodology. In this work, we present standard reduction potential calculations for copper complexes in aqueous solution covering a wide range of coordination spheres. These calculations were performed using the M06-2X density functional, and by employing the direct and isodesmic approaches. Result analysis reveals that values obtained with the use of the isodesmic method are in better agreement with experimental values than those obtained from the direct method (mean unsigned error 0.39 V with the direct and 0.08 V with the isodesmic method). This approach provides values with errors comparable to the experimental uncertainty due to the proper cancellation of computational errors. These results strongly suggest the isodesmic approach as an adequate methodology for the calculation of SRPs for copper complexes with diverse coordination spheres. Graphical Abstract Comparison between direct and isodesmic methods in the calculation of standard reduction potentials for copper complexes using DFT methods.

  20. Evaluation of radiation shielding performance in sea transport of radioactive material by using simple calculation method

    Energy Technology Data Exchange (ETDEWEB)

    Odano, N.; Ohnishi, S. [National Maritime Research Inst., Tokyo (Japan); Sawamura, H.; Tanaka, Y.; Nishimura, K. [Computer Software Development Co. Ltd., Tokyo (Japan)


    A modified code system based on the point kernel method was developed to use in evaluation of shielding performance for maritime transport of radioactive material. For evaluation of shielding performance accurately in the case of accident, it is required to preciously model the structure of transport casks and shipping vessel, and source term. To achieve accurate modelling of the geometry and source term condition, we aimed to develop the code system by using equivalent information regarding structure and source term used in the Monte Carlo calculation code, MCNP. Therefore, adding an option to use point kernel method to the existing Monte Carlo code, MCNP4C, the code system was developed. To verify the developed code system, dose rate distribution in an exclusive shipping vessel to transport the low level radioactive wastes were calculated by the developed code and the calculated results were compared with measurements and Monte Carlo calculations. It was confirmed that the developed simple calculation method can obtain calculation results very quickly with enough accuracy comparing with the Monte Carlo calculation code MCNP4C.


    Directory of Open Access Journals (Sweden)

    Felicia Sabou


    Full Text Available The paper present the importance of the method on commands in cost calculation and the particularities of the cost calculation method on commands in the furniture industry. This paper presents a hypotetical study on the method on commands, considering the observations made during 2013-2014, on how it is organized and managed accounts management using method on commands.By presenting this hypothetical model about the accounting in management accounting using the method on commands, the paper contributes to the correct application of this method in practice, specifically in management accounting in companies from the furniture industry. In my opinion the method on commands is an appropriate method for achieving management accounting for companies that have as main activity the production of furniture. When applying the method on commands in cost calculation and in management accounting, the companies must to consider the particularities of the cost calculation, in the furniture industry, like: technical and economic factors from this sector, the technical details of each command, the codification of the commands, planning materials and labor costs for each command, monitoring and recording production costs, registration of the direct costs, distribution of the indirect costs on commands, registration of the indirect costs and registration in management accounting.

  2. A superlinear iteration method for calculation of finite length journal bearing's static equilibrium position. (United States)

    Zhou, Wenjie; Wei, Xuesong; Wang, Leqin; Wu, Guangkuan


    Solving the static equilibrium position is one of the most important parts of dynamic coefficients calculation and further coupled calculation of rotor system. The main contribution of this study is testing the superlinear iteration convergence method-twofold secant method, for the determination of the static equilibrium position of journal bearing with finite length. Essentially, the Reynolds equation for stable motion is solved by the finite difference method and the inner pressure is obtained by the successive over-relaxation iterative method reinforced by the compound Simpson quadrature formula. The accuracy and efficiency of the twofold secant method are higher in comparison with the secant method and dichotomy. The total number of iterative steps required for the twofold secant method are about one-third of the secant method and less than one-eighth of dichotomy for the same equilibrium position. The calculations for equilibrium position and pressure distribution for different bearing length, clearance and rotating speed were done. In the results, the eccentricity presents linear inverse proportional relationship to the attitude angle. The influence of the bearing length, clearance and bearing radius on the load-carrying capacity was also investigated. The results illustrate that larger bearing length, larger radius and smaller clearance are good for the load-carrying capacity of journal bearing. The application of the twofold secant method can greatly reduce the computational time for calculation of the dynamic coefficients and dynamic characteristics of rotor-bearing system with a journal bearing of finite length.

  3. Linear scaling 3D fragment method for large-scale electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Wang, Lin-Wang; Lee, Byounghak; Shan, HongZhang; Zhao, Zhengji; Meza, Juan; Strohmaier, Erich; Bailey, David


    We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be calculated separately with different groups of processors. This leads to almost perfect parallelization on tens of thousands of processors. After code optimization, we were able to achieve 35.1 Tflop/s, which is 39% of the theoretical speed on 17,280 Cray XT4 processor cores. Our 13,824-atom ZnTeO alloy calculation runs 400 times faster than a direct DFT calculation, even presuming that the direct DFT calculation can scale well up to 17,280 processor cores. These results demonstrate the applicability of the LS3DF method to material simulations, the advantage of using linearly scaling algorithms over conventional O(N{sup 3}) methods, and the potential for petascale computation using the LS3DF method.

  4. A method for selecting the CIE standard general sky model with regard to calculating luminance distributions (United States)

    Ferraro, Vittorio; Marinelli, Valerio; Mele, Marilena


    It is known that the best predictions of sky luminances are obtainable by the CIE 15 standard skies model, but the predictions by this model need knowledge of the measured luminance distributions themselves, since a criterion for selecting the type of sky starting from the irradiance values has not found until now. The authors propose a new simple method of applying the CIE model, based on the use of the sky index Si. A comparison between calculated luminance data and data measured in Arcavacata of Rende (Italy), Lyon (France) and Pamplona (Spain) show a good performance of this method in comparison with other methods of calculation of luminance existing in the literature.

  5. A method of calculation on the airloading of vertical axis wind turbine (United States)

    Azuma, A.; Kimura, S.

    A new method of analyzing the aerodynamic characteristics of the Darrieus Vertical-Axis Wind Turbine (VAWT) by applying the local circulation method is described. The validity of this method is confirmed by analyzing the air load acting on a curved blade. The azimuthwise variation of spanwise airloading, torque, and longitudinal forces are accurately calculated for a variety of operational conditions. The results are found to be in good agreement with experimental ones obtained elsewhere. It is concluded that the present approach can calculate the aerodynamic characteristics of the VAWT with much less computational time than that used by the free vortex model.

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

    Directory of Open Access Journals (Sweden)

    Gyungho Khim


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

  7. A Method of Calculating Motion Error in a Linear Motion Bearing Stage (United States)

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


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

  8. Hubbell rectangular source integral calculation using a fast Chebyshev wavelets method. (United States)

    Manai, K; Belkadhi, K


    An integration method based on Chebyshev wavelets is presented and used to calculate the Hubbell rectangular source integral. A study of the convergence and the accuracy of the method was carried out by comparing it to previous studies. Copyright © 2016 Elsevier Ltd. All rights reserved.

  9. Calculation of condition indices for road structures using a deduct points method

    CSIR Research Space (South Africa)

    Roux, MP


    Full Text Available ) and relevancy (R) rating. The DER-rating method has been included in the Draft TMH19 Manual for the Visual Assessment of Road Structures. The D, E, and R ratings are used to calculate condition indices for road structures. The method used is a deduct...

  10. Precision of methods for calculating identity-by-descent matrices using multiple markers

    NARCIS (Netherlands)

    Sorensen, A.C.; Pong Wong, R.; Windig, J.J.; Woolliams, J.A.


    A rapid, deterministic method (DET) based on a recursive algorithm and a stochastic method based on Markov Chain Monte Carlo (MCMC) for calculating identity-by-descent (IBD) matrices conditional on multiple markers were compared using stochastic simulation. Precision was measured by the mean squared

  11. Comparative analysis of methods and results of numerical calculations of plywood panel

    Directory of Open Access Journals (Sweden)

    Ladnykh Irene


    Full Text Available The article discusses the new type of plywood panel for low-rise building. Сalculating methods for the plywood panels are considered according with the codes of rules and the method for calculating sandwich panels with a honeycomb, proposed by Soviet scientists for aviation structures.

  12. Comparison of Two Methods for Speeding Up Flash Calculations in Compositional Simulations

    DEFF Research Database (Denmark)

    Belkadi, Abdelkrim; Yan, Wei; Michelsen, Michael Locht


    Flash calculation is the most time consuming part in compositional reservoir simulations and several approaches have been proposed to speed it up. Two recent approaches proposed in the literature are the shadow region method and the Compositional Space Adaptive Tabulation (CSAT) method. The shado...

  13. Numerical Calculation Method of Apparent Contact Angles on Heterogeneous Double-Roughness Surfaces. (United States)

    Dong, Jian; Jin, Yanli; Dong, He; Sun, Li


    Double-roughness surfaces can be used to mimic lotus surfaces. The apparent contact angles (ACAs) of droplets on these surfaces were first calculated by Herminghaus. Then Patankar utilized the pillar model to improve the Herminghaus approach and put forward the formulas for ACAs calculation of the homogeneous double-roughness surfaces where the dual-scale structures and the bases were the same wettable materials. In this paper, we propose a numerical calculation method of ACAs on the heterogeneous double-roughness surfaces where the dual-scale structures and the bases are made of different wettable materials. This numerical calculation method has successfully enhanced the Herminghaus approach. It is promising to become a novel design approach of heterogeneous superhydrophobic surfaces, which are frequently applied in technical fields of self-cleaning, anti-icing, antifogging, and enhancing condensation heat transfer.

  14. The method to calculate concentration of CO2 and H2S in the liquid phase.

    Directory of Open Access Journals (Sweden)

    YUDIN Pavel Evgenievich


    Full Text Available The article proposes the method to calculate the necessary concentration of dissolved gases in the liquid phase. It also deals with development of the computer program that could consider all the main parameters of the tests. The numerous mathematical calculations resulted in formulation of the method to calculate concentration of dissolved gases in the liquid phase. The implementation of the developed model in the form of the software product «Autoclave 2.1» is presented. The developed methodology for calculating the concentration of dissolved gases in the liquid phase is designed to perform accelerated tests that concern resistance of internal anticorrosive coatings of pipelines to aggressive media and explosive decompression, to intensify corrosion processes and to identify the main mechanisms and patterns of changes in the physical, mechanical and operational properties of coatings from hydrothermal influences of fishing environments.

  15. The Activation Detector Activity Calculations Using the Effective Source Method and Measurement (United States)

    Smutný, Vladimir; Konečná, Alena; Sprinzl, Daniel; Klupák, Vít; Vinš, Miroslav


    In the paper the application of effective source to the solution of activation detector activities in the reactor pressure vessel cavity of the VVER-1000 reactor is presented. The effective source method applies the Boltzmann transport operator to time integrated source data to obtain detector activities. Weighting the source data by time dependent depletion of the detector activity, the result of the calculation is the detector activity. The approach works because of the inherent linearity of radiation transport in non-multiplying time-invariant media. Integrated in this way, the source data are referred to as the `effective source'. The effective source method thereby enables the analyst to replace numerous intensive transport calculations with a single transport calculation in which the time dependence and magnitude of the source are correctly represented. Detailed description of the effective source method is presented in previous works. First, there were performed neutron-physical calculations of few real VVER-1000 cycles using MOBY-DICK macrocode. Second, there follows 3-D transport calculation using the deterministic code TORT and the cross section library BUGLE-B7 and obtained results are presented. These calculation results of activation detector activities in the reactor cavity are compared with relevant activation detectors results of the ex-vessel measurement. The comparison between calculation and measurement of activation detectors activity in the reactor cavity is necessary to the calculation quality verifying for further fast neutron fluence onto the reactor pressure vessel credible calculation. The activation detectors positions are evident from Figs 1, 2, 3.

  16. A New Method for Calculating Deflection of FRP Reinforced Concrete Beams Using the Tension Stiffening Concept


    Sheitt, Feras; Razaqpur, A. Ghani (Co-Supervisor)


    Accurate calculation of the deflection of reinforced concrete members has been a challenge since the inception of modern reinforced concrete. Many formulas and methods have been developed, over the years. However, most of them are empirical in nature and do not predict accurately the flexural deflection of reinforced concrete members over the entire loading range. Deflection calculation has important impact on the satisfactory performance of structures, especially in performance based design ...

  17. Methods for calculating phase angle from measured whole body bioimpedance modulus (United States)

    Nordbotten, Bernt J.; Martinsen, Ørjan G.; Grimnes, Sverre


    Assuming the Cole equation we have developed a method to calculate the Cole parameters (R0, R∞, α, τZ) and the phase angle from four frequency measurements of impedance modulus values. The values obtained compare well with impedance measurements obtained using the Solatron 1294/1260 as obtained when making whole body measurements on five persons. We have also performed calculations using an algorithm based on the Kramers-Kronig approach. The results which are presented show that it is possible to obtain complete body impedance data combining relatively simple measurements with advanced calculation using a laptop. This extends the potential of portable equipment, since the measurements will require less instrumentation.

  18. 3-D Whole-Core Transport Calculation with 3D/2D Rotational Plane Slicing Method

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Han Jong; Cho, Nam Zin [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of)


    Use of the method of characteristics (MOC) is very popular due to its capability of heterogeneous geometry treatment and widely used for 2-D core calculation, but direct extension of MOC to 3-D core is not so attractive due to huge calculational cost. 2-D/1-D fusion method was very successful for 3-D calculation of current generation reactor types (highly heterogeneous in radial direction but piece-wise homogeneous in axial direction). In this paper, 2-D MOC concept is extended to 3-D core calculation with little modification of an existing 2-D MOC code. The key idea is to suppose 3-D geometry as a set of many 2-D planes like a phone-directory book. Dividing 3-D structure into a large number of 2-D planes and solving each plane with a simple 2-D SN transport method would give the solution of a 3-D structure. This method was developed independently at KAIST but it is found that this concept is similar with that of 'plane tracing' in the MCCG-3D code. The method developed was tested on the 3-D C5G7 OECD/NEA benchmark problem and compared with the 2-D/1-D fusion method. Results show that the proposed method is worth investigating further. A new approach to 3-D whole-core transport calculation is described and tested. By slicing 3-D structure along characteristic planes and solving each 2-D plane problem, we can get 3-D solution. The numerical test results indicate that the new method is comparable with the 2D/1D fusion method and outperforms other existing methods. But more fair comparison should be done in similar discretization level.

  19. Comparison between Two Methods to Calculate the Transition Matrix of Orbit Motion

    Directory of Open Access Journals (Sweden)

    Ana Paula Marins Chiaradia


    Full Text Available Two methods to evaluate the state transition matrix are implemented and analyzed to verify the computational cost and the accuracy of both methods. This evaluation represents one of the highest computational costs on the artificial satellite orbit determination task. The first method is an approximation of the Keplerian motion, providing an analytical solution which is then calculated numerically by solving Kepler's equation. The second one is a local numerical approximation that includes the effect of 2. The analysis is performed comparing these two methods with a reference generated by a numerical integrator. For small intervals of time (1 to 10 s and when one needs more accuracy, it is recommended to use the second method, since the CPU time does not excessively overload the computer during the orbit determination procedure. For larger intervals of time and when one expects more stability on the calculation, it is recommended to use the first method.

  20. Depth compensating calculation method of computer-generated holograms using symmetry and similarity of zone plates (United States)

    Wei, Hui; Gong, Guanghong; Li, Ni


    Computer-generated hologram (CGH) is a promising 3D display technology while it is challenged by heavy computation load and vast memory requirement. To solve these problems, a depth compensating CGH calculation method based on symmetry and similarity of zone plates is proposed and implemented on graphics processing unit (GPU). An improved LUT method is put forward to compute the distances between object points and hologram pixels in the XY direction. The concept of depth compensating factor is defined and used for calculating the holograms of points with different depth positions instead of layer-based methods. The proposed method is suitable for arbitrary sampling objects with lower memory usage and higher computational efficiency compared to other CGH methods. The effectiveness of the proposed method is validated by numerical and optical experiments.

  1. Stabilizing canonical-ensemble calculations in the auxiliary-field Monte Carlo method (United States)

    Gilbreth, C. N.; Alhassid, Y.


    Quantum Monte Carlo methods are powerful techniques for studying strongly interacting Fermi systems. However, implementing these methods on computers with finite-precision arithmetic requires careful attention to numerical stability. In the auxiliary-field Monte Carlo (AFMC) method, low-temperature or large-model-space calculations require numerically stabilized matrix multiplication. When adapting methods used in the grand-canonical ensemble to the canonical ensemble of fixed particle number, the numerical stabilization increases the number of required floating-point operations for computing observables by a factor of the size of the single-particle model space, and thus can greatly limit the systems that can be studied. We describe an improved method for stabilizing canonical-ensemble calculations in AFMC that exhibits better scaling, and present numerical tests that demonstrate the accuracy and improved performance of the method.

  2. A new method of calculating electrical conductivity with applications to natural waters (United States)

    McCleskey, R. Blaine; Nordstrom, D. Kirk; Ryan, Joseph N.; Ball, James W.


    A new method is presented for calculating the electrical conductivity of natural waters that is accurate over a large range of effective ionic strength (0.0004–0.7 mol kg-1), temperature (0–95 °C), pH (1–10), and conductivity (30–70,000 μS cm-1). The method incorporates a reliable set of equations to calculate the ionic molal conductivities of cations and anions (H+, Li+, Na+, K+, Cs+, NH4+, Mg2+, Ca2+, Sr2+, Ba2+, F-, Cl-, Br-, SO42-, HCO3-, CO32-, NO3-, and OH-), environmentally important trace metals (Al3+, Cu2+, Fe2+, Fe3+, Mn2+, and Zn2+), and ion pairs (HSO4-, NaSO4-, NaCO3-, and KSO4-). These equations are based on new electrical conductivity measurements for electrolytes found in a wide range of natural waters. In addition, the method is coupled to a geochemical speciation model that is used to calculate the speciated concentrations required for accurate conductivity calculations. The method was thoroughly tested by calculating the conductivities of 1593 natural water samples and the mean difference between the calculated and measured conductivities was -0.7 ± 5%. Many of the samples tested were selected to determine the limits of the method and include acid mine waters, geothermal waters, seawater, dilute mountain waters, and river water impacted by municipal waste water. Transport numbers were calculated and H+, Na+, Ca2+, Mg2+, NH4+, K+, Cl-, SO42-, HCO3-, CO32-, F-, Al3+, Fe2+, NO3-, and HSO4- substantially contributed (>10%) to the conductivity of at least one of the samples. Conductivity imbalance in conjunction with charge imbalance can be used to identify whether a cation or an anion measurement is likely in error, thereby providing an additional quality assurance/quality control constraint on water analyses.

  3. Calculation of exact vibration modes for plane grillages by the dynamic stiffness method (United States)

    Hallauer, W. L., Jr.; Liu, R. Y. L.


    A dynamic stiffness method is developed for the calculation of the exact modal parameters for plane grillages which consist of straight and uniform beams with coincident elastic and inertial axes. Elementary bending-torsion beam theory is utilized, and bending translation is restricted to one direction. The exact bending-torsion dynamic stiffness matrix is obtained for a straight and uniform beam element with coincident elastic and inertial axes. The element stiffness matrices are assembled using the standard procedure of the static stiffness method to form the dynamic stiffness matrix of the complete grillage. The exact natural frequencies, mode shapes, and generalized masses of the grillage are then calculated by solving a nonlinear eigenvalue problem based on the dynamic stiffness matrix. The exact modal solutions for an example grillage are calculated and compared with the approximate solutions obtained by using the finite element method.

  4. A GPU-based calculation using the three-dimensional FDTD method for electromagnetic field analysis. (United States)

    Nagaoka, Tomoaki; Watanabe, Soichi


    Numerical simulations with the numerical human model using the finite-difference time domain (FDTD) method have recently been performed frequently in a number of fields in biomedical engineering. However, the FDTD calculation runs too slowly. We focus, therefore, on general purpose programming on the graphics processing unit (GPGPU). The three-dimensional FDTD method was implemented on the GPU using Compute Unified Device Architecture (CUDA). In this study, we used the NVIDIA Tesla C1060 as a GPGPU board. The performance of the GPU is evaluated in comparison with the performance of a conventional CPU and a vector supercomputer. The results indicate that three-dimensional FDTD calculations using a GPU can significantly reduce run time in comparison with that using a conventional CPU, even a native GPU implementation of the three-dimensional FDTD method, while the GPU/CPU speed ratio varies with the calculation domain and thread block size.

  5. Phased Beam Tracing Method Using the Reflection Coefficient Calculated from the Absorption Coefficient

    DEFF Research Database (Denmark)

    Jeong, Cheol-Ho; Ih, Jeong-Guon; Rindel, Jens Holger


    The phased beam tracing method (PBTM) is a technique which can calculate the pressure impulse response instead of energy impulse response, by taking the phase information into account. Inclusion of the phase information can extend the application of beam tracing technique to the mid frequency range...... in spite of the fact that the usual assumptions of geometric acoustics still hold. In the calculation of pressure impulse response, it is essential to have the reflection characteristics of the surfaces in the enclosed space. There is a method to obtain the reflection coefficient of the surface using......, whereas Rindel proposed the angle dependent reflection coefficient which can be calculated from absorption coefficient under the several assumptions. In this research, the angle dependent reflection coefficients were adopted in the phased beam tracing method and the results are compared with measurement...

  6. On the Surface Free Energy of PVC/EVA Polymer Blends: Comparison of Different Calculation Methods. (United States)

    Michalski; Hardy; Saramago


    The surface free energy of polymeric films of polyvinylchloride (PVC) + poly(ethylene-co-vinylacetate) (EVA) blends was calculated using the van Oss treatment (Lifshitz and electron donor-electron acceptor components of surface free energy) and the Owens-Wendt treatment (dispersive and nondispersive components of surface free energy). Surface free energy results were found to be greatly dependent on the calculation method and on the number of standard liquids used for contact angle measurements. The nondispersive/donor-acceptor surface free energy component and the total surface free energy of polymeric films were always higher when the van Oss treatment was used compared to the Owens-Wendt treatment. Conversely, both methods led to similar apolar/Lifshitz components. All the calculation methods were in good agreement for the surface free energy of PVC; however, a discrepancy between the methods arose as EVA content in the blends increased. It seems that there is not yet a definite solution for the calculation of solid surface free energy. Further developments of existing models are needed in order to gain consistency when calculating this important physicochemical quantity. Copyright 1998 Academic Press.

  7. Calculation of statistic estimates of kinetic parameters from substrate uncompetitive inhibition equation using the median method

    Directory of Open Access Journals (Sweden)

    Pedro L. Valencia


    Full Text Available We provide initial rate data from enzymatic reaction experiments and tis processing to estimate the kinetic parameters from the substrate uncompetitive inhibition equation using the median method published by Eisenthal and Cornish-Bowden (Cornish-Bowden and Eisenthal, 1974; Eisenthal and Cornish-Bowden, 1974. The method was denominated the direct linear plot and consists in the calculation of the median from a dataset of kinetic parameters Vmax and Km from the Michaelis–Menten equation. In this opportunity we present the procedure to applicate the direct linear plot to the substrate uncompetitive inhibition equation; a three-parameter equation. The median method is characterized for its robustness and its insensibility to outlier. The calculations are presented in an Excel datasheet and a computational algorithm was developed in the free software Python. The kinetic parameters of the substrate uncompetitive inhibition equation Vmax, Km and Ks were calculated using three experimental points from the dataset formed by 13 experimental points. All the 286 combinations were calculated. The dataset of kinetic parameters resulting from this combinatorial was used to calculate the median which corresponds to the statistic estimator of the real kinetic parameters. A comparative statistical analyses between the median method and the least squares was published in Valencia et al. [3].

  8. Linearly Scaling 3D Fragment Method for Large-Scale Electronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Lee, Byounghak; Shan, Hongzhang; Zhao, Zhengji; Meza, Juan; Strohmaier, Erich; Bailey, David H.


    We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be calculated separately with different groups of processors. This leads to almost perfect parallelization on tens of thousands of processors. After code optimization, we were able to achieve 35.1 Tflop/s, which is 39percent of the theoretical speed on 17,280 Cray XT4 processor cores. Our 13,824-atom ZnTeO alloy calculation runs 400 times faster than a direct DFTcalculation, even presuming that the direct DFT calculation can scale well up to 17,280 processor cores. These results demonstrate the applicability of the LS3DF method to material simulations, the advantage of using linearly scaling algorithms over conventional O(N3) methods, and the potential for petascale computation using the LS3DF method.

  9. Development of simplified methods and data bases for radiation shielding calculations for concrete

    Energy Technology Data Exchange (ETDEWEB)

    Bhuiyan, S.I.; Roussin, R.W.; Lucius, J.L.; Marable, J.H.; Bartine, D.A.


    Two simplified methods have been developed which allow rapid and accurate calculations of the attenuation of neutrons and gamma rays through concrete shields. One method, called the BEST method, uses sensitivity coefficients to predict changes in the transmitted dose from a fission source that are due to changes in the composition of the shield. The other method uses transmission factors based on adjoint calculations to predict the transmitted dose from an arbitrary source incident on a given shield. The BEST method, utilizing an exponential molecule that is shown to be a significant improvement over the traditional linear model, has been successfully applied to slab shields of standard concrete and rebar concrete. It has also been tested for a special concrete that has been used in many shielding experiments at the ORNL Tower Shielding Facility, as well as for a deep-penetration sodium problem. A comprehensive data base of concrete sensitivity coefficients generated as part of this study is available for use in the BEST model. For problems in which the changes are energy independent, application of the model and data base can be accomplished with a desk calculator. Larger-scale calculations required for problems that are energy dependent are facilitated by employing a simple computer code, which is included, together with the data base and other calculational aids, in a data package that can be obtained from the ORNL Radiation Shielding Information Center (request DLC-102/CONSENT). The transmission factors used by the second method are a byproduct of the sensitivity calculations and are mathematically equivalent to the surface adjoint function phi*, which gives the dose equivalent transmitted through a slab of thickness T due to one particle incident on the surface in the gth energy group and jth direction. 18 refs., 1 fig., 50 tabs.

  10. Calculation method and simulation of work of the ring elastic compensator for sheet-forming

    Directory of Open Access Journals (Sweden)

    Kukhar Volodymyr


    Full Text Available The design of the elastic ring compensator of «press-and-die” system errors, the method and software for calculating its geometric parameters are given in the article. The developed method is based on the account of unevenness of the radial and altitudinal deformation (barrel-type shape of the elastic working element made of polyurethane. A specific example of computer implementation of the developed mathematical model for calculating the sizes of such a compensator for steel-forming operations on an open-crank press is made. Approbation of the compensator was carried out in industrial conditions.

  11. Improved method for calculating neoclassical transport coefficients in the banana regime

    Energy Technology Data Exchange (ETDEWEB)

    Taguchi, M., E-mail: [College of Industrial Technology, Nihon University, Narashino 275-8576 (Japan)


    The conventional neoclassical moment method in the banana regime is improved by increasing the accuracy of approximation to the linearized Fokker-Planck collision operator. This improved method is formulated for a multiple ion plasma in general tokamak equilibria. The explicit computation in a model magnetic field shows that the neoclassical transport coefficients can be accurately calculated in the full range of aspect ratio by the improved method. The some neoclassical transport coefficients for the intermediate aspect ratio are found to appreciably deviate from those obtained by the conventional moment method. The differences between the transport coefficients with these two methods are up to about 20%.

  12. Polarizable Embedded RI-CC2 Method for Two-Photon Absorption Calculations

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Khah, Alireza Marefat; Christiansen, Ove


    We present a novel polarizable embedded resolution-of-identity coupled cluster singles and approximate doubles (PERI-CC2) method for calculation of two-photon absorption (TPA) spectra of large molecular systems. The method was benchmarked for three types of systems: a water-solvated molecule...... of formamide, a uracil molecule in aqueous solution, and a set of mutants of the channelrhodopsin (ChR) protein. The first test case shows that the PERI-CC2 method is in excellent agreement with the PE-CC2 method and in good agreement with the PE-CCSD method. The uracil test case indicates that the effects...

  13. Calculation of drag and torque coefficients by time-independent lattice-Boltzmann method. (United States)

    Ding, E J


    A method is developed to calculate the drag and torque coefficients of an isolated particle in a Stokes flow. The method is based on solving the time-independent lattice-Boltzmann equation. The advantage of this method is that the algorithm is easy to code, the method can be applied to any shape of the particle without complicated implementation, and the computational cost is independent of the shape of the particle. This method is validated and shown to be accurate by comparing with analytical solutions for certain problems.

  14. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach (United States)

    Smidstrup, Søren; Stradi, Daniele; Wellendorff, Jess; Khomyakov, Petr A.; Vej-Hansen, Ulrik G.; Lee, Maeng-Eun; Ghosh, Tushar; Jónsson, Elvar; Jónsson, Hannes; Stokbro, Kurt


    We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.

  15. Dose calculation using a numerical method based on Haar wavelets integration

    Energy Technology Data Exchange (ETDEWEB)

    Belkadhi, K., E-mail: [Unité de Recherche de Physique Nucléaire et des Hautes Énergies, Faculté des Sciences de Tunis, Université Tunis El-Manar (Tunisia); Manai, K. [Unité de Recherche de Physique Nucléaire et des Hautes Énergies, Faculté des Sciences de Tunis, Université Tunis El-Manar (Tunisia); College of Science and Arts, University of Bisha, Bisha (Saudi Arabia)


    This paper deals with the calculation of the absorbed dose in an irradiation cell of gamma rays. Direct measurement and simulation have shown that they are expensive and time consuming. An alternative to these two operations is numerical methods, a quick and efficient way can furnish an estimation of the absorbed dose by giving an approximation of the photon flux at a specific point of space. To validate the numerical integration method based on the Haar wavelet for absorbed dose estimation, a study with many configurations was performed. The obtained results with the Haar wavelet method showed a very good agreement with the simulation highlighting good efficacy and acceptable accuracy. - Highlights: • A numerical integration method using Haar wavelets is detailed. • Absorbed dose is estimated with Haar wavelets method. • Calculated absorbed dose using Haar wavelets and Monte Carlo simulation using Geant4 are compared.

  16. Multi-scale calculation based on dual domain material point method combined with molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Dhakal, Tilak Raj [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)


    This dissertation combines the dual domain material point method (DDMP) with molecular dynamics (MD) in an attempt to create a multi-scale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically non-equilibrium state, and conventional constitutive relations are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a MD simulation of a group of atoms surrounding the material point. Rather than restricting the multi-scale simulation in a small spatial region, such as phase interfaces, or crack tips, this multi-scale method can be used to consider non-equilibrium thermodynamic e ects in a macroscopic domain. This method takes advantage that the material points only communicate with mesh nodes, not among themselves; therefore MD simulations for material points can be performed independently in parallel. First, using a one-dimensional shock problem as an example, the numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the DDMP method are investigated. Among these methods, only the DDMP method converges as the number of particles increases, but the large number of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the

  17. Two innovative pore pressure calculation methods for shallow deep-water formations (United States)

    Deng, Song; Fan, Honghai; Liu, Yuhan; He, Yanfeng; Zhang, Shifeng; Yang, Jing; Fu, Lipei


    There are many geological hazards in shallow formations associated with oil and gas exploration and development in deep-water settings. Abnormal pore pressure can lead to water flow and gas and gas hydrate accumulations, which may affect drilling safety. Therefore, it is of great importance to accurately predict pore pressure in shallow deep-water formations. Experience over previous decades has shown, however, that there are not appropriate pressure calculation methods for these shallow formations. Pore pressure change is reflected closely in log data, particularly for mudstone formations. In this paper, pore pressure calculations for shallow formations are highlighted, and two concrete methods using log data are presented. The first method is modified from an E. Philips test in which a linear-exponential overburden pressure model is used. The second method is a new pore pressure method based on P-wave velocity that accounts for the effect of shallow gas and shallow water flow. Afterwards, the two methods are validated using case studies from two wells in the Yingqiong basin. Calculated results are compared with those obtained by the Eaton method, which demonstrates that the multi-regression method is more suitable for quick prediction of geological hazards in shallow layers.

  18. Research on Power Calculation Method of High Speed Rotary Device under Wind Loads Crystals (United States)

    Ji, M. S.; Xue, Y.; Wu, N.


    The wind load has a great influence on the power of large rotary devices working outdoors. In the power calculation formula of the rotary devices, the static air pressure is often used as the wind resistance of the whole device. But in fact, the rotating device bears the dynamic wind pressure during the rotation. This method of calculation will lead to large deviation. Based on this, this paper emphatically studied the dynamic wind load of the rotating device under rotation, and gave a more accurate formula for the calculation of the rotating power. This formula solves the problem of power calculation of the rotating device in high speed rotation. It can be widely used in all kinds of rotating devices.

  19. A New Displacement-based Approach to Calculate Stress Intensity Factors With the Boundary Element Method

    Directory of Open Access Journals (Sweden)

    Marco Gonzalez

    Full Text Available Abstract The analysis of cracked brittle mechanical components considering linear elastic fracture mechanics is usually reduced to the evaluation of stress intensity factors (SIFs. The SIF calculation can be carried out experimentally, theoretically or numerically. Each methodology has its own advantages but the use of numerical methods has become very popular. Several schemes for numerical SIF calculations have been developed, the J-integral method being one of the most widely used because of its energy-like formulation. Additionally, some variations of the J-integral method, such as displacement-based methods, are also becoming popular due to their simplicity. In this work, a simple displacement-based scheme is proposed to calculate SIFs, and its performance is compared with contour integrals. These schemes are all implemented with the Boundary Element Method (BEM in order to exploit its advantages in crack growth modelling. Some simple examples are solved with the BEM and the calculated SIF values are compared against available solutions, showing good agreement between the different schemes.

  20. Perspective: Methods for large-scale density functional calculations on metallic systems. (United States)

    Aarons, Jolyon; Sarwar, Misbah; Thompsett, David; Skylaris, Chris-Kriton


    Current research challenges in areas such as energy and bioscience have created a strong need for Density Functional Theory (DFT) calculations on metallic nanostructures of hundreds to thousands of atoms to provide understanding at the atomic level in technologically important processes such as catalysis and magnetic materials. Linear-scaling DFT methods for calculations with thousands of atoms on insulators are now reaching a level of maturity. However such methods are not applicable to metals, where the continuum of states through the chemical potential and their partial occupancies provide significant hurdles which have yet to be fully overcome. Within this perspective we outline the theory of DFT calculations on metallic systems with a focus on methods for large-scale calculations, as required for the study of metallic nanoparticles. We present early approaches for electronic energy minimization in metallic systems as well as approaches which can impose partial state occupancies from a thermal distribution without access to the electronic Hamiltonian eigenvalues, such as the classes of Fermi operator expansions and integral expansions. We then focus on the significant progress which has been made in the last decade with developments which promise to better tackle the length-scale problem in metals. We discuss the challenges presented by each method, the likely future directions that could be followed and whether an accurate linear-scaling DFT method for metals is in sight.

  1. Calculation methods study on hot spot stress of new girder structure detail (United States)

    Liao, Ping; Zhao, Renda; Jia, Yi; Wei, Xing


    To study modeling calculation methods of new girder structure detail's hot spot stress, based on surface extrapolation method among hot spot stress method, a few finite element analysis models of this welded detail were established by finite element software ANSYS. The influence of element type, mesh density, different local modeling methods of the weld toe and extrapolation methods was analyzed on hot spot stress calculation results at the toe of welds. The results show that the difference of the normal stress in the thickness direction and the surface direction among different models is larger when the distance from the weld toe is smaller. When the distance from the toe is greater than 0.5t, the normal stress of solid models, shell models with welds and non-weld shell models tends to be consistent along the surface direction. Therefore, it is recommended that the extrapolated point should be selected outside the 0.5t for new girder welded detail. According to the results of the calculation and analysis, shell models have good grid stability, and extrapolated hot spot stress of solid models is smaller than that of shell models. So it is suggested that formula 2 and solid45 should be carried out during the hot spot stress extrapolation calculation of this welded detail. For each finite element model under different shell modeling methods, the results calculated by formula 2 are smaller than those of the other two methods, and the results of shell models with welds are the largest. Under the same local mesh density, the extrapolated hot spot stress decreases gradually with the increase of the number of layers in the thickness direction of the main plate, and the variation range is within 7.5%.

  2. Fast Integral method for the calculation of Hartree and Exchange terms in DFT and TDDFT (United States)

    Zuzovski, Michael; Boag, Amir; Natan, Amir


    The Hartree and Exchange terms can become a computational intensive task in DFT and TDDFT calculations of large structures. Existing methods use either iterative solvers such as conjugate gradient or multi-grid methods or use FFT for the calculation of those terms via the solution of the Poisson equation. With iterative solvers, the problem of setting the boundary conditions is often time consuming by itself as approximations such as the multipole expansion might not converge easily for structures with high aspect ratio. With FFT one needs to use a larger box for the calculation of finite systems. We present an alternative integral method to calculate the Hartree and Exchange terms in DFT and TDDFT. We first describe the algorithm and show that it has O(N) scaling for elongated structures. We then show some examples of long 1D chains ground state and time dependent calculations that use this algorithm. Finally we discuss some possible applications for more advanced functionals that include the Fock exchange or screened exchange. A.N. wishes to acknowledge support from ISF Grant 1722/13, AN and AB wish to acknowledge support from the bi-national Isael-France research grant.

  3. Method for calculating required shielding in medical x-ray rooms; Roentgentutkimushuoneen saeteilysuojauksen laskeminen

    Energy Technology Data Exchange (ETDEWEB)

    Karppinen, J


    The new annual radiation dose limits - 20 mSv (previously 50 mSv) for radiation workers and 1 mSv (previously 5 mSv) for other persons - implies that the adequacy of existing radiation shielding must be re-evaluated. In principle, one could assume that the thicknesses of old radiation shields should be increased by about one or two half-value layers in order to comply with the new dose limits. However, the assumptions made in the earlier shielding calculations are highly conservative; the required shielding was often determined by applying the maximum high-voltage of the x-ray tube for the whole workload. A more realistic calculation shows that increased shielding is typically not necessary if more practical x-ray tube voltages are used in the evaluation. We have developed a PC-based calculation method for calculating the x-ray shielding which is more realistic than the highly conservative method formerly used. The method may be used to evaluate an existing shield for compliance with new regulations. As examples of these calculations, typical x-ray rooms are considered. The lead and concrete thickness requirements as a function of x-ray tube voltage and workload are also given in tables. (author) 18 refs.

  4. Patient-specific dose calculation methods for high-dose-rate iridium-192 brachytherapy (United States)

    Poon, Emily S.

    In high-dose-rate 192Ir brachytherapy, the radiation dose received by the patient is calculated according to the AAPM Task Group 43 (TG-43) formalism. This table-based dose superposition method uses dosimetry parameters derived with the radioactive 192Ir source centered in a water phantom. It neglects the dose perturbations caused by inhomogeneities, such as the patient anatomy, applicators, shielding, and radiographic contrast solution. In this work, we evaluated the dosimetric characteristics of a shielded rectal applicator with an endocavitary balloon injected with contrast solution. The dose distributions around this applicator were calculated by the GEANT4 Monte Carlo (MC) code and measured by ionization chamber and GAFCHROMIC EBT film. A patient-specific dose calculation study was then carried out for 40 rectal treatment plans. The PTRAN_CT MC code was used to calculate the dose based on computed tomography (CT) images. This study involved the development of BrachyGUI, an integrated treatment planning tool that can process DICOM-RT data and create PTRAN_CT input initialization files. BrachyGUI also comes with dose calculation and evaluation capabilities. We proposed a novel scatter correction method to account for the reduction in backscatter radiation near tissue-air interfaces. The first step requires calculating the doses contributed by primary and scattered photons separately, assuming a full scatter environment. The scatter dose in the patient is subsequently adjusted using a factor derived by MC calculations, which depends on the distances between the point of interest, the 192Ir source, and the body contour. The method was validated for multicatheter breast brachytherapy, in which the target and skin doses for 18 patient plans agreed with PTRAN_CT calculations better than 1%. Finally, we developed a CT-based analytical dose calculation method. It corrects for the photon attenuation and scatter based upon the radiological paths determined by ray tracing

  5. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    Energy Technology Data Exchange (ETDEWEB)

    McKechnie, Scott [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Booth, George H. [Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS (United Kingdom); Cohen, Aron J. [Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Cole, Jacqueline M., E-mail: [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Argonne National Laboratory, 9700 S Cass Avenue, Argonne, Illinois 60439 (United States)


    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  6. Advanced numerical methods for three dimensional two-phase flow calculations

    Energy Technology Data Exchange (ETDEWEB)

    Toumi, I. [Laboratoire d`Etudes Thermiques des Reacteurs, Gif sur Yvette (France); Caruge, D. [Institut de Protection et de Surete Nucleaire, Fontenay aux Roses (France)


    This paper is devoted to new numerical methods developed for both one and three dimensional two-phase flow calculations. These methods are finite volume numerical methods and are based on the use of Approximate Riemann Solvers concepts to define convective fluxes versus mean cell quantities. The first part of the paper presents the numerical method for a one dimensional hyperbolic two-fluid model including differential terms as added mass and interface pressure. This numerical solution scheme makes use of the Riemann problem solution to define backward and forward differencing to approximate spatial derivatives. The construction of this approximate Riemann solver uses an extension of Roe`s method that has been successfully used to solve gas dynamic equations. As far as the two-fluid model is hyperbolic, this numerical method seems very efficient for the numerical solution of two-phase flow problems. The scheme was applied both to shock tube problems and to standard tests for two-fluid computer codes. The second part describes the numerical method in the three dimensional case. The authors discuss also some improvements performed to obtain a fully implicit solution method that provides fast running steady state calculations. Such a scheme is not implemented in a thermal-hydraulic computer code devoted to 3-D steady-state and transient computations. Some results obtained for Pressurised Water Reactors concerning upper plenum calculations and a steady state flow in the core with rod bow effect evaluation are presented. In practice these new numerical methods have proved to be stable on non staggered grids and capable of generating accurate non oscillating solutions for two-phase flow calculations.

  7. Accelerated complete-linearization method for calculating NLTE model stellar atmospheres (United States)

    Hubeny, I.; Lanz, T.


    Two approaches to accelerating the method of complete linearization for calculating NLTE model stellar atmospheres are suggested. The first one, the so-called Kantorovich variant of the Newton-Raphson method, consists of keeping the Jacobi matrix of the system fixed, which allows us to calculate the costly matrix inversions only a few times and then keep them fixed during the subsequent computations. The second method is an application of the Ng acceleration. Both methods are extremely easy to implement with any model atmosphere code based on complete linearization. It is demonstrated that both methods, and especially their combination, yield a rapidly and globally convergent algorithm, which takes 2 to 5 times less computer time, depending on the model at hand and the required accuracy, than the ordinary complete linearization. Generally, the time gain is more significant for more complicated models. The methods were tested for a broad range of atmospheric parameters, and in all cases they exhibited similar behavior. Ng acceleration applied on the Kantorovich variant thus offers a significant improvement of the standard complete-linearization method, and may now be used for calculating relatively involved NLTE model stellar atmospheres.

  8. An automated Monte-Carlo based method for the calculation of cascade summing factors (United States)

    Jackson, M. J.; Britton, R.; Davies, A. V.; McLarty, J. L.; Goodwin, M.


    A versatile method has been developed to calculate cascade summing factors for use in quantitative gamma-spectrometry analysis procedures. The proposed method is based solely on Evaluated Nuclear Structure Data File (ENSDF) nuclear data, an X-ray energy library, and accurate efficiency characterisations for single detector counting geometries. The algorithm, which accounts for γ-γ, γ-X, γ-511 and γ-e- coincidences, can be applied to any design of gamma spectrometer and can be expanded to incorporate any number of nuclides. Efficiency characterisations can be derived from measured or mathematically modelled functions, and can accommodate both point and volumetric source types. The calculated results are shown to be consistent with an industry standard gamma-spectrometry software package. Additional benefits including calculation of cascade summing factors for all gamma and X-ray emissions, not just the major emission lines, are also highlighted.

  9. New Systematic CFD Methods to Calculate Static and Single Dynamic Stability Derivatives of Aircraft

    Directory of Open Access Journals (Sweden)

    Bai-gang Mi


    Full Text Available Several new systematic methods for high fidelity and reliability calculation of static and single dynamic derivatives are proposed in this paper. Angle of attack step response is used to obtain static derivative directly; then translation acceleration dynamic derivative and rotary dynamic derivative can be calculated by employing the step response motion of rate of the angle of attack and unsteady motion of pitching angular velocity step response, respectively. Longitudinal stability derivative calculations of SACCON UCAV are taken as test cases for validation. Numerical results of all cases achieve good agreement with reference values or experiments data from wind tunnel, which indicate that the proposed methods can be considered as new tools in the process of design and production of advanced aircrafts for their high efficiency and precision.

  10. New method to estimate the sample size for calculation of a proportion assuming binomial distribution. (United States)

    Vallejo, Adriana; Muniesa, Ana; Ferreira, Chelo; de Blas, Ignacio


    Nowadays the formula to calculate the sample size for estimate a proportion (as prevalence) is based on the Normal distribution, however it would be based on a Binomial distribution which confidence interval was possible to be calculated using the Wilson Score method. By comparing the two formulae (Normal and Binomial distributions), the variation of the amplitude of the confidence intervals is relevant in the tails and the center of the curves. In order to calculate the needed sample size we have simulated an iterative sampling procedure, which shows an underestimation of the sample size for values of prevalence closed to 0 or 1, and also an overestimation for values closed to 0.5. Attending to these results we proposed an algorithm based on Wilson Score method that provides similar values for the sample size than empirically obtained by simulation. Copyright © 2013 Elsevier Ltd. All rights reserved.


    Directory of Open Access Journals (Sweden)

    A. Yu. Zhuravlev


    Full Text Available Purpose. The work is intended to investigate the electromagnetic processes in impedance bond in order to improve noise immunity of track circuits (TC for safe railway operation. Methodology. To achieve this purpose the methods of scientific analysis, mathematical modelling, experimental study, a large-scale simulation were used. Findings. The work examined the interference affecting the normal performance of track circuits. To a large extent, part of track circuit damages account for failures in track circuit equipment. Track circuit equipment is connected directly to the track line susceptible to traction current interference, which causes changes in its electrical characteristics and electromagnetic properties. Normal operability, performance of the main operating modes of the track circuit is determined by previous calculation of its performance and compilation of regulatory tables. The classical method for determination of track circuit parameters was analysed. The classical calculation method assumes representation of individual sections of the electrical track circuit using the quadripole network with known coefficients, usually in the A-form. Determining the coefficients of linear element circuit creates no metrological or mathematical difficulties. However, in circuits containing nonlinear ferromagnets (FM, obtaining the coefficients on the entire induction change range in the cores is quite a difficult task because the classical methods of idling (I and short circuit (SC are not acceptable. This leads to complicated methods for determining both the module and the arguments of quadripole network coefficients. Instead of the classical method, the work proposed the method for calculating the track circuit dependent on nonlinear properties of ferromagnets. Originality. The article examines a new approach to the calculation of TC taking into account the losses in ferromagnets (FM, without determination of equivalent circuit quadripole

  12. Limitations of Calculating Field Distributions and Magnetic Susceptibilities in MRI using a Fourier Based Method (United States)

    Cheng, Yu-Chung N.; Neelavalli, Jaladhar; Haacke, E. Mark


    A discrete Fourier based method for calculating field distributions and local magnetic susceptibility in MRI is carefully studied. Simulations suggest that the method based on discrete Greens functions in both 2D and 3D spaces has less error than the method based on continuous Greens functions. The 2D field calculations require the correction of the “Lorentz disk, which is similar to the Lorentz sphere term in the 3D case. A standard least squares fit is proposed for the extraction of susceptibility for a single object from MR images. Simulations and a phantom study confirm both the discrete method and the feasibility of the least squares fit approach. Finding accurate susceptibility values of local structures in the brain from MR images may be possible with this approach in the future. PMID:19182322

  13. Fast calculation method of computer-generated hologram using a depth camera with point cloud gridding (United States)

    Zhao, Yu; Shi, Chen-Xiao; Kwon, Ki-Chul; Piao, Yan-Ling; Piao, Mei-Lan; Kim, Nam


    We propose a fast calculation method for a computer-generated hologram (CGH) of real objects that uses a point cloud gridding method. The depth information of the scene is acquired using a depth camera and the point cloud model is reconstructed virtually. Because each point of the point cloud is distributed precisely to the exact coordinates of each layer, each point of the point cloud can be classified into grids according to its depth. A diffraction calculation is performed on the grids using a fast Fourier transform (FFT) to obtain a CGH. The computational complexity is reduced dramatically in comparison with conventional methods. The feasibility of the proposed method was confirmed by numerical and optical experiments.

  14. A Method to Calculate the Surface Tension of a Cylindrical Droplet (United States)

    Wang, Xiaosong; Zhu, Ruzeng


    The history of Laplace's equations for spherical and cylindrical droplets and the concept of dividing surface in Gibbs' thermodynamic theory of capillary phenomena are briefly reviewed. The existing theories of surface tensions of cylindrical droplets are briefly reviewed too. For cylindrical droplets, a new method to calculate the radius and the…

  15. Graph-analytic method of approximate calculation of the levels and contours of noise from aircraft

    Directory of Open Access Journals (Sweden)

    О.І. Запорожець


    Full Text Available  The paper presents substantiation of methodologies for evaluation of aircraft noise levels and noise countures using their acoustical characteristics approved in the certificate of aircraft type. The graphic analytical method of noise levels and noise contures is analysed. The comparison of certified noise levels and noise levels calculated for EPNL criteria is done using INM software.

  16. Miniworkshop on Methods of Electronic Structure Calculations and Working Group on Disordered Alloys

    CERN Document Server

    Andersen, O K; Mookerjee, A


    Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.

  17. 20 CFR 1001.150 - Method of calculating State basic grant awards. (United States)


    ... 20 Employees' Benefits 3 2010-04-01 2010-04-01 false Method of calculating State basic grant awards. 1001.150 Section 1001.150 Employees' Benefits OFFICE OF THE ASSISTANT SECRETARY FOR VETERANS' EMPLOYMENT AND TRAINING SERVICE, DEPARTMENT OF LABOR SERVICES FOR VETERANS Formula for the Allocation of...

  18. 24 CFR Appendix II to Subpart C of... - Development of Standards; Calculation Methods (United States)


    ... 24 Housing and Urban Development 1 2010-04-01 2010-04-01 false Development of Standards; Calculation Methods II Appendix II to Subpart C of Part 51 Housing and Urban Development Office of the Secretary, Department of Housing and Urban Development ENVIRONMENTAL CRITERIA AND STANDARDS Siting of HUD...

  19. Improved method for the cutting coefficients calculation in micromilling force modeling

    NARCIS (Netherlands)

    Li, P.; Oosterling, J.A.J.; Hoogstrate, A.M.; Langen, H.H.


    This paper discusses the influence of runout on the calculation of the coefficients of mechanistic force models in micromilling. A runout mode is used to study the change of chip thickness, tool angles, and immersion period of two cutting edges of micro endmills due to runout. A new method to find

  20. Calculation of the Centre of Gravity of the Cone Utilizing the Method of Archimedes (United States)

    Magnaghi, C. P.; Assis, A. K. T.


    Archimedes calculated the centre of gravity of the cone but the proof of this theorem is not extant in his works. Knorr made a reconstruction of this proof utilizing geometrical arguments. This paper proves this theorem by means of a physical demonstration utilizing the law of the lever, and by adapting from Archimedes the method of mechanical…

  1. A simple performance calculation method for LH2/LOX engines with different power cycles (United States)

    Schmucker, R. H.


    A simple method for the calculation of the specific impulse of an engine with a gas generator cycle is presented. The solution is obtained by a power balance between turbine and pump. Approximate equations for the performance of the combustion products of LH2/LOX are derived. Performance results are compared with solutions of different engine types.

  2. Implications to Postsecondary Faculty of Alternative Calculation Methods of Gender-Based Wage Differentials. (United States)

    Hagedorn, Linda Serra


    A study explored two distinct methods of calculating a precise measure of gender-based wage differentials among college faculty. The first estimation considered wage differences using a formula based on human capital; the second included compensation for past discriminatory practices. Both measures were used to predict three specific aspects of…


    Directory of Open Access Journals (Sweden)

    Ahmet ALTINTAŞ


    Full Text Available Nowadays, active power filter plays an important role in reducing harmonic current and reactive power in power lines. The reliability and effectiveness of an active power filter depends basically on three characteristics. These are the modulation method, the design characteristics of the PWM modulator and the method implemented to generate compensation current. For the last one, there are many proposed methods. Most of them complicated and hence difficult to implement and adjust. In this study, a new method to calculate compensation current is improved and tested in single-phase parallel active power filter controlled by microcontroller. Experimental and simulation results are presented in the paper.

  4. Evaluation of measurement uncertainty and its numerical calculation by a Monte Carlo method (United States)

    Wübbeler, Gerd; Krystek, Michael; Elster, Clemens


    The Guide to the Expression of Uncertainty in Measurement (GUM) is the de facto standard for the evaluation of measurement uncertainty in metrology. Recently, evaluation of measurement uncertainty has been proposed on the basis of probability density functions (PDFs) using a Monte Carlo method. The relation between this PDF approach and the standard method described in the GUM is outlined. The Monte Carlo method required for the numerical calculation of the PDF approach is described and illustrated by its application to two examples. The results obtained by the Monte Carlo method for the two examples are compared to the corresponding results when applying the GUM.

  5. General method for calculating the self-induced magnetic force of an axisymmetric toroidal current

    Energy Technology Data Exchange (ETDEWEB)

    Bobbio, S.; Rubinacci, G. (Naples Univ. (Italy). Ist. Elettrotecnico)


    A method is presented for computing the class of axisymmetric current distributions flowing in a torus whose peripheral surface is a flux surface for the magnetic field produced by the current itself. The method allows the correct calculation of the 'self-induced' magnetic forces arising from the interaction between these currents and their own field. The general expression for the self-induced force is given and an approximate formula is presented in the large aspect-ratio limit.

  6. Method and First Results of Calculation of Slant-Range Differences to Active Geostationary Telecommunication Satellite (United States)

    Bushuev, F. I.; Kalyuzhny, N. A.; Sybiryakova, Ye. S.; Shulga, A. V.; Gorbanev, Yu. M.


    A method for calculation of slant-range differences to the active geostationary telecommunication satellite (GEO Telecom Satellite) is described in the article. The method is developed in the “Mykolaiv Astronomical Observatory” Research Institute. The results of observation of the “Eutelsat- 25C” and “Eutelsat-13B” satellites with two receiving stations of digital satellite TV are discussed. The accuracy of determination of slant-range differences to the GEO Telecom Satellite is presented.


    Directory of Open Access Journals (Sweden)

    V. P. Agapov


    Full Text Available Abstract. Considered is the method of calculation of prestressed reinforced concrete farms taking into account physical nonlinearity. Prestress is modeled due to the thermal effect on the core crab. Rating formulae, allowing to define the temperature value necessary for the achieving the given prestress level are givenThe nonlinear calculation algorithm used by the authors is based on the earlier developed and implemented into the computer system PRINS method of physically nonlinear calculation of reinforced farms without prestress of the armature. As an example is considered the calculation of prestressed farm on two supports with polygonal contour of the top belt. Load is applied in the form of concentrated forces in the top belt units. For all cores is accepted the same cross section area and the same ratio of reinforcement. Thermal loading was carried out for one step and load was applied in parts equal the one tenth of the nominal value. Calculation results are analyzed and presented. 

  8. Output calculation of electron therapy at extended SSD using an improved LBR method

    Energy Technology Data Exchange (ETDEWEB)

    Alkhatib, Hassaan A.; Gebreamlak, Wondesen T., E-mail:; Wright, Ben W.; Neglia, William J. [South Carolina Oncology Associates, Columbia, South Carolina 29210 (United States); Tedeschi, David J. [Department of Physics and Astronomy, University of South Carolina, Columbia, South Carolina 29208 (United States); Mihailidis, Dimitris [CAMC Cancer Center and Alliance Oncology, Charleston, West Virginia 25304 (United States); Sobash, Philip T. [The Medical University of South Carolina, Charleston, South Carolina 29425 (United States); Fontenot, Jonas D. [Department of Physics, Mary Bird Perkins Cancer Center, Baton Rouge, Louisiana 70809 (United States)


    Purpose: To calculate the output factor (OPF) of any irregularly shaped electron beam at extended SSD. Methods: Circular cutouts were prepared from 2.0 cm diameter to the maximum possible size for 15 × 15 applicator cone. In addition, two irregular cutouts were prepared. For each cutout, percentage depth dose (PDD) at the standard SSD and doses at different SSD values were measured using 6, 9, 12, and 16 MeV electron beam energies on a Varian 2100C LINAC and the distance at which the central axis electron fluence becomes independent of cutout size was determined. The measurements were repeated with an ELEKTA Synergy LINAC using 14 × 14 applicator cone and electron beam energies of 6, 9, 12, and 15 MeV. The PDD measurements were performed using a scanning system and two diodes—one for the signal and the other a stationary reference outside the tank. The doses of the circular cutouts at different SSDs were measured using PTW 0.125 cm{sup 3} Semiflex ion-chamber and EDR2 films. The electron fluence was measured using EDR2 films. Results: For each circular cutout, the lateral buildup ratio (LBR) was calculated from the measured PDD curve using the open applicator cone as the reference field. The effective SSD (SSD{sub eff}) of each circular cutout was calculated from the measured doses at different SSD values. Using the LBR value and the radius of the circular cutout, the corresponding lateral spread parameter [σ{sub R}(z)] was calculated. Taking the cutout size dependence of σ{sub R}(z) into account, the PDD curves of the irregularly shaped cutouts at the standard SSD were calculated. Using the calculated PDD curve of the irregularly shaped cutout along with the LBR and SSD{sub eff} values of the circular cutouts, the output factor of the irregularly shaped cutout at extended SSD was calculated. Finally, both the calculated PDD curves and output factor values were compared with the measured values. Conclusions: The improved LBR method has been generalized to

  9. Accuracy verification and analysis of SEA method for calculating radiation noise pressure of submerged cylindrical shell

    Directory of Open Access Journals (Sweden)

    ZHANG Kai


    Full Text Available Statistical Energy Analysis(SEAis an effective method for solving high frequency structural vibration and acoustic radiation problems. When we use it to analyze submerged structures, it is necessary to consider the actions of fluid as'heavy fluid' relative to structures, which differs from when it is used in the air. The simple model of a submerged cylindrical shell is used to calculate at a higher frequency using FEM/BEM. The SEA and FEM method are then used to calculate the radiation sound pressure level, verifying the accuracy of the SEA prediction for submerged structures. The classified method of subsystems and the effect of the error of the internal loss factor on the accuracy of the results are explored. The calculated results of SEA and FEM/BEM are very different below 400 Hz, and basically the same above 400 Hz. The error caused by the division of different subsystems is about 5 dB. The error in the calculation results caused by the error of the internal loss factor is 2-3 dB. It is possible to use SEA to calculate the radiated noise of an underwater cylindrical shell when the modal density is high enough.For the cylindrical shell, dividing the subsystems along the circumference is not reliable at a low frequency, as it may lead to inaccurate calculation results. At a high frequency, it is more accurate to divide the subsystems along the circumference than the axle. For subsystems with high energy, the internal loss factor has a greater effect on the simulation results, so a more accurate way should be taken to determine the internal loss factor of subsystems with high energy.

  10. Extreme Wind Calculation Applying Spectral Correction Method – Test and Validation

    DEFF Research Database (Denmark)

    Rathmann, Ole Steen; Hansen, Brian Ohrbeck; Larsén, Xiaoli Guo


    We present a test and validation of extreme wind calculation applying the Spectral Correction (SC) method as implemented in a DTU Wind Condition Software. This method can do with a short-term(~1 year) local measured wind data series in combination with a long-term (10-20 years) reference modelled...... wind data series like CFSR and CFDDA reanalysis data for the site in question. The validation of the accuracy was performed by comparing with estimates by the traditional Annual Maxim a (AM) method and the Peak Over Threshold (POT) method, applied to measurements, for six sites: four sites located...... in Denmark, one site located in the Netherlands and one site located in the USA, comprising both on-shore and off-shore sites. The SC method was applied to 1-year measured wind data while the AM and POT methods were applied to long-term measured wind data. Further, the consistency of the SC method...

  11. A comparison of several methods for the calculation of vibration mode shape derivatives (United States)

    Sutter, T. R.; Camarda, C. J.; Walsh, J. L.; Adelman, H. M.


    Four methods for the calculation of derivatives of vibration mode shapes (eigenvectors) with respect to design parameters are reviewed and compared. These methods (finite difference method, Nelson's method, modal method and a modified modal method) are implemented in a general-purpose commercial finite element program and applied to a cantilever beam and a stiffened cylinder with a cutout. A beam tip mass, a beam root height and specific dimensions of the cylinder model comprise the design variables. Data are presented showing the amount of central processor time used to compute the first four eigenvector derivatives for each example problem; errors and rapidity of convergence of the approximate derivative to the exact derivative are taken into account. Nelson's method proved to be most reliable and efficient.

  12. Slope Safety Calculation With A Non-Linear Mohr Criterion Using Finite Element Method

    DEFF Research Database (Denmark)

    Clausen, Johan; Damkilde, Lars


    Safety factors for soil slopes are calculated using a non-linear Mohr envelope. The often used linear Mohr-Coulomb envelope tends to overestimate the safety as the material parameters are usually determined at much higher stress levels, than those present at slope failure. Experimental data...... indicates that this leads to overestimation of the soil strength at low stress levels. The calculations are performed with the finite element method, and the plastic integration is carried out in principal stress space which simplifies the computations considerably....

  13. Calculation of NMR chemical shifts. 7. Gauge-invariant INDO method (United States)

    Fukui, H.; Miura, K.; Hirai, A.

    A gauge-invariant INDO method based on the coupled Hartree-Fuck perturbation theory is presented and applied to the calculation of 1H and 13C chemical shifts of hydrocarbons including ring compounds. Invariance of the diamagnetic and paramagnetic shieldings with respect to displacement of the coordinate origin is discussed. Comparison between calculated and experimental results exhibits fairly good agreement, provided that the INDO parameters of Ellis et al. (J. Am. Chem. Soc.94, 4069 (1972)) are used with the inclusion of all multicenter one-electron integrals.

  14. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations (United States)

    Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; Tretiak, S.


    We implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

  15. The generalized sturmian method for calculating spectra of atoms and ions

    DEFF Research Database (Denmark)

    Avery, James Emil; Avery, John Scales


    The properties of generalized Sturmian basis sets are reviewed, and functions of this type are used to perform direct configuration interaction calculations on the spectra of atoms and ions. Singlet excited states calculated in this way show good agreement with experimentally measured spectra. When...... the generalized Sturmian method is applied to atoms, the configurations are constructed from hydrogenlike atomic orbitals with an effective charge which is characteristic of the configuration. Thus, orthonormality between the orbitals of different configurations cannot be assumed, and the generalized Slater...

  16. Three-dimensional hypersonic rarefied flow calculations using direct simulation Monte Carlo method (United States)

    Celenligil, M. Cevdet; Moss, James N.


    A summary of three-dimensional simulations on the hypersonic rarefied flows in an effort to understand the highly nonequilibrium flows about space vehicles entering the Earth's atmosphere for a realistic estimation of the aerothermal loads is presented. Calculations are performed using the direct simulation Monte Carlo method with a five-species reacting gas model, which accounts for rotational and vibrational internal energies. Results are obtained for the external flows about various bodies in the transitional flow regime. For the cases considered, convective heating, flowfield structure and overall aerodynamic coefficients are presented and comparisons are made with the available experimental data. The agreement between the calculated and measured results are very good.

  17. Domain overlap matrices from plane-wave-based methods of electronic structure calculation (United States)

    Golub, Pavlo; Baranov, Alexey I.


    Plane waves are one of the most popular and efficient basis sets for electronic structure calculations of solids; however, their delocalized nature makes it difficult to employ for them classical orbital-based methods of chemical bonding analysis. The quantum chemical topology approach, introducing chemical concepts via partitioning of real space into chemically meaningful domains, has no difficulties with plane-wave-based basis sets. Many popular tools employed within this approach, for instance delocalization indices, need overlap integrals over these domains—the elements of the so called domain overlap matrices. This article reports an efficient algorithm for evaluation of domain overlap matrix elements for plane-wave-based calculations as well as evaluation of its implementation for one of the most popular projector augmented wave (PAW) methods on the small set of simple and complex solids. The stability of the obtained results with respect to PAW calculation parameters has been investigated, and the comparison of the results with the results from other calculation methods has also been made.

  18. An automated Monte-Carlo based method for the calculation of cascade summing factors

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, M.J., E-mail:; Britton, R.; Davies, A.V.; McLarty, J.L.; Goodwin, M.


    A versatile method has been developed to calculate cascade summing factors for use in quantitative gamma-spectrometry analysis procedures. The proposed method is based solely on Evaluated Nuclear Structure Data File (ENSDF) nuclear data, an X-ray energy library, and accurate efficiency characterisations for single detector counting geometries. The algorithm, which accounts for γ–γ, γ–X, γ–511 and γ–e{sup −} coincidences, can be applied to any design of gamma spectrometer and can be expanded to incorporate any number of nuclides. Efficiency characterisations can be derived from measured or mathematically modelled functions, and can accommodate both point and volumetric source types. The calculated results are shown to be consistent with an industry standard gamma-spectrometry software package. Additional benefits including calculation of cascade summing factors for all gamma and X-ray emissions, not just the major emission lines, are also highlighted. - Highlights: • Versatile method to calculate coincidence summing factors for gamma-spectrometry analysis. • Based solely on ENSDF format nuclear data and detector efficiency characterisations. • Enables generation of a CSF library for any detector, geometry and radionuclide. • Improves measurement accuracy and reduces acquisition times required to meet MDA.

  19. Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital Method. (United States)

    Simoncini, David; Nakata, Hiroya; Ogata, Koji; Nakamura, Shinichiro; Zhang, Kam Yj


    Protein structure prediction directly from sequences is a very challenging problem in computational biology. One of the most successful approaches employs stochastic conformational sampling to search an empirically derived energy function landscape for the global energy minimum state. Due to the errors in the empirically derived energy function, the lowest energy conformation may not be the best model. We have evaluated the use of energy calculated by the fragment molecular orbital method (FMO energy) to assess the quality of predicted models and its ability to identify the best model among an ensemble of predicted models. The fragment molecular orbital method implemented in GAMESS was used to calculate the FMO energy of predicted models. When tested on eight protein targets, we found that the model ranking based on FMO energies is better than that based on empirically derived energies when there is sufficient diversity among these models. This model diversity can be estimated prior to the FMO energy calculations. Our result demonstrates that the FMO energy calculated by the fragment molecular orbital method is a practical and promising measure for the assessment of protein model quality and the selection of the best protein model among many generated. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. [Method to Calculate the Yield Load of Bone Plate in Four-point Bending Test]. (United States)

    Jia, Xiaohang; Zhou, Jun; Ma, Jun; Wen, Yan


    This paper developed a calculation method to acquire the yield load P of bone plate during four-point bending test. This method is based on the displacement--force (δ-F) curve function f(M)(δ) obtained from the test, each slope of the curve was calculated using piecewise smooth function and the line segment in f(M)(δ) elastic deformation area was searched by setting the minimum slope T. Slope S was obtained through linear fit so as to build parallel displacement function f(L)(δ). Then, approximating intersection point of f(M)(δ) and f(L)(δ) was obtained through linear interpolation. Thus, yield load P was acquired. The method in the paper was loyal to YY/T 0342-2002 regulation and was liable to program calculation. The calculating process was nothing to do with whether the initial point during the test was preloaded or unloaded, and there was no need to correct the original point. In addition, T was set in an ideal fitting level guaranteed by the fitting coefficient of determination R2, and thus S was very close to the real value, and P was with a high accuracy.

  1. Calculation of MP2 and coupled-cluster molecular properties using the q-integral method. (United States)

    de Oliveira, H C B; Rangel, F C; Esteves, C S; Vieira, F M C; Mundim, K C


    The main purpose of this paper is to report results of quantum mechanical calculation of the H(2) system using the q-Integral method with correlation corrections to the SCF (Self Consistent Field) wave functions included through the Møller-Plesset second-order perturbation (MP(2)) and Coupled-Cluster (CC) theory. Using the q-Integral method, we evaluated potential energy curves, rovibrational spectroscopy constants, rovibrational spectra, interatomic equilibrium distance and longitudinal static hyper(polarizability). All calculations were carried out through the STO-3G, STO-6G, and double-zeta (DZV) atomic basis set. The q-Integral method was implemented in the source code of the general ab initio quantum chemistry package GAMESS.

  2. Conjugate-gradient optimization method for orbital-free density functional calculations. (United States)

    Jiang, Hong; Yang, Weitao


    Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent extended Thomas-Fermi problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster Na216 with a local pseudopotential demonstrate that the method is accurate and efficient. (c) 2004 American Institute of Physics.

  3. VOFTools - A software package of calculation tools for volume of fluid methods using general convex grids (United States)

    López, J.; Hernández, J.; Gómez, P.; Faura, F.


    The VOFTools library includes efficient analytical and geometrical routines for (1) area/volume computation, (2) truncation operations that typically arise in VOF (volume of fluid) methods, (3) area/volume conservation enforcement (VCE) in PLIC (piecewise linear interface calculation) reconstruction and(4) computation of the distance from a given point to the reconstructed interface. The computation of a polyhedron volume uses an efficient formula based on a quadrilateral decomposition and a 2D projection of each polyhedron face. The analytical VCE method is based on coupling an interpolation procedure to bracket the solution with an improved final calculation step based on the above volume computation formula. Although the library was originally created to help develop highly accurate advection and reconstruction schemes in the context of VOF methods, it may have more general applications. To assess the performance of the supplied routines, different tests, which are provided in FORTRAN and C, were implemented for several 2D and 3D geometries.

  4. A steady-state target calculation method based on "point" model for integrating processes. (United States)

    Pang, Qiang; Zou, Tao; Zhang, Yanyan; Cong, Qiumei


    Aiming to eliminate the influences of model uncertainty on the steady-state target calculation for integrating processes, this paper presented an optimization method based on "point" model and a method determining whether or not there is a feasible solution of steady-state target. The optimization method resolves the steady-state optimization problem of integrating processes under the framework of two-stage structure, which builds a simple "point" model for the steady-state prediction, and compensates the error between "point" model and real process in each sampling interval. Simulation results illustrate that the outputs of integrating variables can be restricted within the constraints, and the calculation errors between actual outputs and optimal set-points are small, which indicate that the steady-state prediction model can predict the future outputs of integrating variables accurately. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

  5. Calculation method of multi-span tension stringing in transmission line (United States)

    Qin, Jian; Wan, Jiancheng; Feng, Liang; Peng, Fei; Qiao, Liang


    The process of multi-span tension stringing in transmission line is analysed based on elastic catenary equation. From the tower condition of transmission line, the conservation equations of span spacing and elevation difference are built for conductor, and the tension balance equations of conductor between different spans are got considering the rolling friction of the pulley. Added the external tension condition, the overall nonlinear equations of multi-span tension stringing are set up which can be solved by Newton iteration method. The iterative process is listed for the calculation of the conductor tension and sags in engineering problems. Compared the results with the numerical example, this method are proved the reliability. The calculation amount, efficiency and accuracy of this method can meet the needs of the practical engineering.

  6. The new high resolution method of Godunov`s type for 3D viscous flow calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yershov, S.V.; Rusanov, A.V. [Ukranian National Academy of Sciences, Kahrkov (Ukraine)


    The numerical method is suggested for the calculations of the 3D viscous compressible flows described by the thin-layer Reynolds-averaged Navier-Stokes equations. The method is based on the Godunov`s finite-difference scheme and it uses the ENO reconstruction suggested by Harten to achieve the uniformly high-order accuracy. The computational efficiency is provided with the simplified multi grid approach and the implicit step written in {delta} -form. The turbulent effects are simulated with the Baldwin - Lomax turbulence model. The application package FlowER is developed to calculate the 3D turbulent flows within complex-shape channels. The numerical results for the 3D flow around a cylinder and through the complex-shaped channels show the accuracy and the reliability of the suggested method. (author)

  7. Semi-analytical method for calculating aeroelastic effect of profiled rod flying at high velocity

    Directory of Open Access Journals (Sweden)

    Hui-jun Ning


    Full Text Available The key technique of a kinetic energy rod (KER warhead is to control the flight attitude of rods. The rods are usually designed to different shapes. A new conceptual KER named profiled rod which has large L/D ratio is described in this paper. The elastic dynamic equations of this profiled rod flying at high velocity after detonation are set up on the basis of Euler-Bernoulli beam, and the aeroelastic deformation of profiled rod is calculated by semi-analytical method for calculating the vibration characteristics of variable cross-section beam. In addition, the aeroelastic deformation of the undeformed profiled rod and the aeroelastic deformation of deformed profiled rod which is caused by the detonation of explosive are simulated by computational fluid dynamic and finite element method (CFD/FEM, respectively. A satisfactory agreement of these two methods is obtained by the comparison of two methods. The results show that the semi-analytical method for calculating the vibration characteristics of variable cross-section beam is applied to analyze the aeroelastic deformation of profiled rod flying at high velocity.

  8. Proposed method to calculate FRMAC intervention levels for the assessment of radiologically contaminated food and comparison of the proposed method to the U.S. FDA's method to calculate derived intervention levels

    Energy Technology Data Exchange (ETDEWEB)

    Kraus, Terrence D.; Hunt, Brian D.


    This report reviews the method recommended by the U.S. Food and Drug Administration for calculating Derived Intervention Levels (DILs) and identifies potential improvements to the DIL calculation method to support more accurate ingestion pathway analyses and protective action decisions. Further, this report proposes an alternate method for use by the Federal Emergency Radiological Assessment Center (FRMAC) to calculate FRMAC Intervention Levels (FILs). The default approach of the FRMAC during an emergency response is to use the FDA recommended methods. However, FRMAC recommends implementing the FIL method because we believe it to be more technically accurate. FRMAC will only implement the FIL method when approved by the FDA representative on the Federal Advisory Team for Environment, Food, and Health.

  9. Methodes de calcul des forces aerodynamiques pour les etudes des interactions aeroservoelastiques (United States)

    Biskri, Djallel Eddine

    L'aeroservoelasticite est un domaine ou interagissent la structure flexible d'un avion, l'aerodynamique et la commande de vol. De son cote, la commande du vol considere l'avion comme une structure rigide et etudie l'influence du systeme de commande sur la dynamique de vol. Dans cette these, nous avons code trois nouvelles methodes d'approximation de forces aerodynamiques: Moindres carres corriges, Etat minimal corrige et Etats combines. Dans les deux premieres methodes, les erreurs d'approximation entre les forces aerodynamiques approximees par les methodes classiques et celles obtenues par les nouvelles methodes ont les memes formes analytiques que celles des forces aerodynamiques calculees par LS ou MS. Quant a la troisieme methode, celle-ci combine les formulations des forces approximees avec les methodes standards LS et MS. Les vitesses et frequences de battement et les temps d'executions calcules par les nouvelles methodes versus ceux calcules par les methodes classiques ont ete analyses.

  10. Differences in glenohumeral translations calculated with three methods: Comparison of relative positions and contact point. (United States)

    Matsuki, Keisuke; Kenmoku, Tomonori; Ochiai, Nobuyasu; Sugaya, Hiroyuki; Banks, Scott A


    Several published articles have reported 3-dimensional glenohumeral kinematics using model-image registration techniques. However, different methods to compute the translations were used in these articles. The purpose of this study was to compare glenohumeral translations calculated with three different methods. Fifteen healthy males with a mean age of 31 years (range, 27-36 years old) were enrolled in this study. Fluoroscopic images during scapular plane elevation were recorded at 30 frames per second for the right shoulder in each subject, and CT-derived models of the humerus and the scapula were matched with the silhouette of the bones in the fluoroscopic images using model-image registration techniques. Glenohumeral translations were computed with three methods: relative position of the origins of the humeral and scapular models, contact points of the two models, and relative positions based upon the calculated glenohumeral center of rotation (CoR). In the supero-inferior direction, translations calculated with the three methods were roughly parallel, with the maximum difference of 1.6mm (Ptranslations with the origins and CoR were parallel; however, translations computed with the origins and contact point describe arcs that differ by almost 2mm at low humeral elevation angles and converge at higher degrees of humeral elevation (Ptranslations calculated using three methods showed statistically significant differences that may be important when comparing detailed results of different studies. However, these relatively small differences are likely subclinical, so that all three methods can reasonably be used for description of glenohumeral translations. Copyright © 2016 Elsevier Ltd. All rights reserved.

  11. PREDICHAT: First order performance calculations of windturbine rotors using the method of the acceleration potential (United States)

    Vanbussel, G. J. W.


    A method is described for the calculation of aerodynamic loads on a horizontal axis wind turbine rotor. The method is based upon acceleration potential theory. An approximate solution of the boundary value problem has been obtained using a matched asymptotic expansion technique. Furthermore a numerical integration procedure has been applied for the integration of the pressure field gradient necessary for fulfillment of the final boundary condition. A partial delinearization of the method concerning the axial induction velocities turned out to be necessary. This is carried out in a numerical integration step.

  12. Heat production in growing pigs calculated according to the RQ and CN methods

    DEFF Research Database (Denmark)

    Christensen, K; Chwalibog, André; Henckel, S


    1. Heat production, calculated according to the respiratory quotient methods, HE(RQ), and the carbon nitrogen balance method, HE(CN), was compared using the results from a total of 326 balance trials with 56 castrated male pigs fed different dietary composition and variable feed levels during...... the difference. 6. In pigs receiving a cereal based diet, HE(RQ) may be expected to give 3-4% higher values than HE(CN), but in case easily available carbohydrates (glucose, sucrose) or high-fibre diets are provided, the differences may be larger. 7. Both methods were carried out with similar accuracy...

  13. Direct excess entropy calculation for a Lennard-Jones fluid by the integral equation method. (United States)

    Jakse, N; Charpentier, I


    The present work is devoted to the calculation of excess entropy by means of correlation functions, in the framework of integral equation theory. The tangent linear method is set up to get exact thermodynamic derivatives of the pair-correlation function, essential for the calculation of the physical quantities, as well as to carry out an optimization process for the achievement of thermodynamic consistency. The two-body entropy of the Lennard-Jones fluid is in very good agreement with the available molecular dynamics results, attesting the high degree of accuracy of the integral equation scheme. It is shown that an accurate prediction of the excess entropy and the resulting residual multiparticle entropy relies on the correct evaluation of the excess chemical potential, especially at high density. Two independent routes to calculate the latter are compared, and the consequences are discussed.

  14. Implementation of a method for calculating temperature-dependent resistivities in the KKR formalism (United States)

    Mahr, Carsten E.; Czerner, Michael; Heiliger, Christian


    We present a method to calculate the electron-phonon induced resistivity of metals in scattering-time approximation based on the nonequilibrium Green's function formalism. The general theory as well as its implementation in a density-functional theory based Korringa-Kohn-Rostoker code are described and subsequently verified by studying copper as a test system. We model the thermal expansion by fitting a Debye-Grüneisen curve to experimental data. Both the electronic and vibrational structures are discussed for different temperatures, and employing a Wannier interpolation of these quantities we evaluate the scattering time by integrating the electron linewidth on a triangulation of the Fermi surface. Based thereupon, the temperature-dependent resistivity is calculated and found to be in good agreement with experiment. We show that the effect of thermal expansion has to be considered in the whole calculation regime. Further, for low temperatures, an accurate sampling of the Fermi surface becomes important.

  15. Comparison of methods for calculating serum osmolality: multivariate linear regression analysis. (United States)

    Rasouli, Mehdi; Kalantari, Kiarash Rezaei


    There are several methods for calculating serum osmolality, and their accordance with measured osmolality is the subject of controversy. The concentrations of sodium, potassium, glucose, blood urea nitrogen (BUN) and osmolalities of 210 serum samples were measured. Two empirical equations were deduced for the calculation of serum osmolality by regression analysis of the data. To choose the best equation, chemical concentrations were also used to calculate osmolalities according to our formulas and 16 different equations were taken from the literature and compared with the measured osmolalities. Correlation and linear regression analyses were performed using Excel and SPSS software. Multiple linear regression analysis showed that serum concentrations of sodium (beta = 0.778, pformula presented by Dorwart and Chalmers gave inferior results to those obtained with our formulas. Our data suggest use of the Worthley et al. formula Osm = 2[Na +]+glucose+BUN for rapid mental calculation and the formulas of Bhagat et al. or ours for calculation of serum osmolality by equipment linked to a computer.

  16. Methods for calculation of compensation for expropriation of a foreign investment

    Directory of Open Access Journals (Sweden)

    Đundić Petar M.


    Full Text Available A legal expropriation of a foreign investment without exception includes an obligation of the host state to pay the investor an appropriate compensation for the taking. Bilateral treaties for protection and encouragement of investments which usually serve as a normative basis for arbitration of expropriation disputes contain provisions instructing contracting states to provide 'adequate', 'just' compensation or to pay the compensation in 'full' or 'genuine' value of the expropriated investment etc. However, the sole existence of the standard for payment of compensation is not by itself enough for establishing the precise sum of compensation in particular cases. This purpose is served by mathematical methods of calculation employed used in judicial and arbitral practice. The paper contains an overview of the most important methods for calculation in practice: the market value method, the discounted cash flow method and the book value method. It also identifies the differences between situations in which different methods are used and explains how the nature of an investment and circumstances of particular case affect the choice of a particular method by the arbitral tribunal.

  17. Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures (United States)

    Hong, Qi-Jun; van de Walle, Axel


    We propose an efficient and accurate scheme to calculate the melting point (MP) of materials. This method is based on the statistical analysis of small-size coexistence molecular dynamics simulations. It eliminates the risk of metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated MPs. The method converges to the exact result in the limit of large system size. An accuracy within 100 K in MP is usually achieved when simulation contains more than 100 atoms. Density functional theory examples of tantalum, high-pressure sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which the MP is a design criterion.

  18. Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method (United States)

    Yoshizawa, Terutaka; Hada, Masahiko


    From the matrix representation of the modified Dirac equation based on the restricted magnetically balanced gauge-including atomic orbital (RMB-GIAO) basis, previously one of the authors (Yoshizawa) and co-workers derived the two-component normalized elimination of the small component (2c-NESC) formulas for 2c relativistic calculations of nuclear magnetic resonance (NMR) shielding tensors. In the present study, at the Hartree-Fock (HF) level, we numerically confirm that for several molecules the RMB-GIAO-based 2c-NESC method provides gauge-origin independent NMR shielding values. Moreover, we investigate the accuracy of the 2c-NESC method by comparison with the 4c relativistic NMR calculations at the HF level. For noble gas dimers and Hg compounds, it is shown that the 2c-NESC method reproduces the 4c relativistic NMR shielding constants within errors of 0.12%-0.31% of the 4c relativistic values and yields chemical shifts sufficiently close to the 4c relativistic results. Also, we discuss the basis set convergence of NMR shielding constants calculated with the 2c-NESC and 4c relativistic methods.

  19. A method for calculating strut and splitter plate noise in exit ducts: Theory and verification (United States)

    Fink, M. R.


    Portions of a four-year analytical and experimental investigation relative to noise radiation from engine internal components in turbulent flow are summarized. Spectra measured for such airfoils over a range of chord, thickness ratio, flow velocity, and turbulence level were compared with predictions made by an available rigorous thin-airfoil analytical method. This analysis included the effects of flow compressibility and source noncompactness. Generally good agreement was obtained. This noise calculation method for isolated airfoils in turbulent flow was combined with a method for calculating transmission of sound through a subsonic exit duct and with an empirical far-field directivity shape. These three elements were checked separately and were individually shown to give close agreement with data. This combination provides a method for predicting engine internally generated aft-radiated noise from radial struts and stators, and annular splitter rings. Calculated sound power spectra, directivity, and acoustic pressure spectra were compared with the best available data. These data were for noise caused by a fan exit duct annular splitter ring, larger-chord stator blades, and turbine exit struts.

  20. Comparison of the Batho, ETAR and Monte Carlo dose calculation methods in CT based patient models. (United States)

    du Plessis, F C; Willemse, C A; Lötter, M G; Goedhals, L


    This paper shows the contribution that Monte Carlo methods make in regard to dose distribution calculations in CT based patient models and the role it plays as a gold standard to evaluate other dose calculation algorithms. The EGS4 based BEAM code was used to construct a generic 8 MV accelerator to obtain a series of x-ray field sources. These were used in the EGS4 based DOSXYZ code to generate beam data in a mathematical water phantom to set up a beam model in a commercial treatment planning system (TPS), CADPLAN V.2.7.9. Dose distributions were calculated with the Batho and ETAR inhomogeneity correction algorithms in head/sinus, lung, and prostate patient models for 2 x 2, 5 x 5, and 10 X 10 cm2 open x-ray beams. Corresponding dose distributions were calculated with DOSXYZ that were used as a benchmark. The dose comparisons are expressed in terms of 2D isodose distributions, percentage depth dose data, and dose difference volume histograms (DDVH's). Results indicated that the Batho and ETAR methods contained inaccuracies of 20%-70% in the maxillary sinus region in the head model. Large lung inhomogeneities irradiated with small fields gave rise to absorbed dose deviations of 10%-20%. It is shown for a 10 x 10 cm2 field that DOSXYZ models lateral scatter in lung that is not present in the Batho and ETAR methods. The ETAR and Batho methods are accurate within 3% in a prostate model. We showed how the performance of these inhomogeneity correction methods can be understood in realistic patient models using validated Monte Carlo codes such as BEAM and DOSXYZ.

  1. Comparing Methods of Calculating Expected Annual Damage in Urban Pluvial Flood Risk Assessments

    Directory of Open Access Journals (Sweden)

    Anders Skovgård Olsen


    Full Text Available Estimating the expected annual damage (EAD due to flooding in an urban area is of great interest for urban water managers and other stakeholders. It is a strong indicator for a given area showing how vulnerable it is to flood risk and how much can be gained by implementing e.g., climate change adaptation measures. This study identifies and compares three different methods for estimating the EAD based on unit costs of flooding of urban assets. One of these methods was used in previous studies and calculates the EAD based on a few extreme events by assuming a log-linear relationship between cost of an event and the corresponding return period. This method is compared to methods that are either more complicated or require more calculations. The choice of method by which the EAD is calculated appears to be of minor importance. At all three case study areas it seems more important that there is a shift in the damage costs as a function of the return period. The shift occurs approximately at the 10 year return period and can perhaps be related to the design criteria for sewer systems. Further, it was tested if the EAD estimation could be simplified by assuming a single unit cost per flooded area. The results indicate that within each catchment this may be a feasible approach. However the unit costs varies substantially between different case study areas. Hence it is not feasible to develop unit costs that can be used to calculate EAD, most likely because the urban landscape is too heterogeneous.

  2. Dose calculation method with 60-cobalt gamma rays in total body irradiation

    CERN Document Server

    Scaff, L A M


    Physical factors associated to total body irradiation using sup 6 sup 0 Co gamma rays beams, were studied in order to develop a calculation method of the dose distribution that could be reproduced in any radiotherapy center with good precision. The method is based on considering total body irradiation as a large and irregular field with heterogeneities. To calculate doses, or doses rates, of each area of interest (head, thorax, thigh, etc.), scattered radiation is determined. It was observed that if dismagnified fields were considered to calculate the scattered radiation, the resulting values could be applied on a projection to the real size to obtain the values for dose rate calculations. In a parallel work it was determined the variation of the dose rate in the air, for the distance of treatment, and for points out of the central axis. This confirm that the use of the inverse square law is not valid. An attenuation curve for a broad beam was also determined in order to allow the use of absorbers. In this wo...

  3. Calculation of the Local Free Energy Landscape in the Restricted Region by the Modified Tomographic Method. (United States)

    Chen, Changjun


    The free energy landscape is the most important information in the study of the reaction mechanisms of the molecules. However, it is difficult to calculate. In a large collective variable space, a molecule must take a long time to obtain the sufficient sampling during the simulation. To save the calculation quantity, decreasing the sampling region and constructing the local free energy landscape is required in practice. However, the restricted region in the collective variable space may have an irregular shape. Simply restricting one or more collective variables of the molecule cannot satisfy the requirement. In this paper, we propose a modified tomographic method to perform the simulation. First, it divides the restricted region by some hyperplanes and connects the centers of hyperplanes together by a curve. Second, it forces the molecule to sample on the curve and the hyperplanes in the simulation and calculates the free energy data on them. Finally, all the free energy data are combined together to form the local free energy landscape. Without consideration of the area outside the restricted region, this free energy calculation can be more efficient. By this method, one can further optimize the path quickly in the collective variable space.

  4. Application of the Activity-Based Costing Method for Unit-Cost Calculation in a Hospital (United States)

    Javid, Mahdi; Hadian, Mohammad; Ghaderi, Hossein; Ghaffari, Shahram; Salehi, Masoud


    Background: Choosing an appropriate accounting system for hospital has always been a challenge for hospital managers. Traditional cost system (TCS) causes cost distortions in hospital. Activity-based costing (ABC) method is a new and more effective cost system. Objective: This study aimed to compare ABC with TCS method in calculating the unit cost of medical services and to assess its applicability in Kashani Hospital, Shahrekord City, Iran. Methods: This cross-sectional study was performed on accounting data of Kashani Hospital in 2013. Data on accounting reports of 2012 and other relevant sources at the end of 2012 were included. To apply ABC method, the hospital was divided into several cost centers and five cost categories were defined: wage, equipment, space, material, and overhead costs. Then activity centers were defined. ABC method was performed into two phases. First, the total costs of cost centers were assigned to activities by using related cost factors. Then the costs of activities were divided to cost objects by using cost drivers. After determining the cost of objects, the cost price of medical services was calculated and compared with those obtained from TCS. Results: The Kashani Hospital had 81 physicians, 306 nurses, and 328 beds with the mean occupancy rate of 67.4% during 2012. Unit cost of medical services, cost price of occupancy bed per day, and cost per outpatient service were calculated. The total unit costs by ABC and TCS were respectively 187.95 and 137.70 USD, showing 50.34 USD more unit cost by ABC method. ABC method represented more accurate information on the major cost components. Conclusion: By utilizing ABC, hospital managers have a valuable accounting system that provides a true insight into the organizational costs of their department. PMID:26234974

  5. An efficient method for the calculation of quantum mechanics/molecular mechanics free energies. (United States)

    Woods, Christopher J; Manby, Frederick R; Mulholland, Adrian J


    The combination of quantum mechanics (QM) with molecular mechanics (MM) offers a route to improved accuracy in the study of biological systems, and there is now significant research effort being spent to develop QM/MM methods that can be applied to the calculation of relative free energies. Currently, the computational expense of the QM part of the calculation means that there is no single method that achieves both efficiency and rigor; either the QM/MM free energy method is rigorous and computationally expensive, or the method introduces efficiency-led assumptions that can lead to errors in the result, or a lack of generality of application. In this paper we demonstrate a combined approach to form a single, efficient, and, in principle, exact QM/MM free energy method. We demonstrate the application of this method by using it to explore the difference in hydration of water and methane. We demonstrate that it is possible to calculate highly converged QM/MM relative free energies at the MP2/aug-cc-pVDZ/OPLS level within just two days of computation, using commodity processors, and show how the method allows consistent, high-quality sampling of complex solvent configurational change, both when perturbing hydrophilic water into hydrophobic methane, and also when moving from a MM Hamiltonian to a QM/MM Hamiltonian. The results demonstrate the validity and power of this methodology, and raise important questions regarding the compatibility of MM and QM/MM forcefields, and offer a potential route to improved compatibility.

  6. Studies with group treatments required special power calculations, allocation methods, and statistical analyses. (United States)

    Faes, Miriam C; Reelick, Miriam F; Perry, Marieke; Olde Rikkert, Marcel G M; Borm, George F


    In some trials, the intervention is delivered to individuals in groups, for example, groups that exercise together. The group structure of such trials has to be taken into consideration in the analysis and has an impact on the power of the trial. Our aim was to provide optimal methods for the design and analysis of such trials. We described various treatment allocation methods and presented a new allocation algorithm: optimal batchwise minimization (OBM). We carried out a simulation study to evaluate the performance of unrestricted randomization, stratification, permuted block randomization, deterministic minimization, and OBM. Furthermore, we described appropriate analysis methods and derived a formula to calculate the study size. Stratification, deterministic minimization, and OBM had considerably less risk of imbalance than unrestricted randomization and permuted block randomization. Furthermore, OBM led to unpredictable treatment allocation. The sample size calculation and the analysis of the study must be based on a multilevel model that takes the group structure of the trial into account. Trials evaluating interventions that are carried out in subsequent groups require adapted treatment allocation, power calculation, and analysis methods. From the perspective of obtaining overall balance, we conclude that minimization is the method of choice. When the number of prognostic factors is low, stratification is an excellent alternative. OBM leads to better balance within the batches, but it is more complicated. It is probably most worthwhile in trials with many prognostic factors. From the perspective of predictability, a treatment allocation method, such as OBM, that allocates several subjects at the same time, is superior to other methods because it leads to the lowest possible predictability. Copyright © 2012 Elsevier Inc. All rights reserved.

  7. A semi-empirical method for calculating the pitching moment of bodies of revolution at low Mach numbers (United States)

    Hopkins, Edward J


    A semiempirical method, in which potential theory is arbitrarily combined with an approximate viscous theory, for calculating the aerodynamic pitching moments for bodies of revolution is presented. The method can also be used for calculating the lift and drag forces. The calculated and experimental force and moment characteristics of 15 bodies of revolution are compared.

  8. High order aberrations calculation of a hexapole corrector using a differential algebra method

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Yongfeng, E-mail: [Key Laboratory for Physical Electronics and Devices of the Ministry of Education, Xi' an Jiaotong University, Xi' an 710049 (China); Liu, Xing [Key Laboratory for Physical Electronics and Devices of the Ministry of Education, Xi' an Jiaotong University, Xi' an 710049 (China); Zhao, Jingyi, E-mail: [School of Science, Chang’an University, Xi’an 710064 (China); Tang, Tiantong [Key Laboratory for Physical Electronics and Devices of the Ministry of Education, Xi' an Jiaotong University, Xi' an 710049 (China)


    A differential algebraic (DA) method is proved as an unusual and effective tool in numerical analysis. It implements conveniently differentiation up to arbitrary high order, based on the nonstandard analysis. In this paper, the differential algebra (DA) method has been employed to compute the high order aberrations up to the fifth order of a practical hexapole corrector including round lenses and hexapole lenses. The program has been developed and tested as well. The electro-magnetic fields of arbitrary point are obtained by local analytic expressions, then field potentials are transformed into new forms which can be operated in the DA calculation. In this paper, the geometric and chromatic aberrations up to fifth order of a practical hexapole corrector system are calculated by the developed program.

  9. Calculations on nonlinear optical properties for large systems the elongation method

    CERN Document Server

    Gu, Feng Long; Springborg, Michael; Kirtman, Bernard


    For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.

  10. Probabilistic Requirements (Partial) Verification Methods Best Practices Improvement. Variables Acceptance Sampling Calculators: Empirical Testing. Volume 2 (United States)

    Johnson, Kenneth L.; White, K. Preston, Jr.


    The NASA Engineering and Safety Center was requested to improve on the Best Practices document produced for the NESC assessment, Verification of Probabilistic Requirements for the Constellation Program, by giving a recommended procedure for using acceptance sampling by variables techniques as an alternative to the potentially resource-intensive acceptance sampling by attributes method given in the document. In this paper, the results of empirical tests intended to assess the accuracy of acceptance sampling plan calculators implemented for six variable distributions are presented.

  11. Two methods for calculating regional cerebral blood flow from emission computed tomography of inert gas concentrations

    DEFF Research Database (Denmark)

    Kanno, I; Lassen, N A


    Two methods are described for calculation of regional cerebral blood flow from completed tomographic data of radioactive inert gas distribution in a slice of brain tissue. It is assumed that the tomographic picture gives the average inert gas concentration in each pixel over data collection perio...... are implemented using synthetic data of xenon-133 emission computed tomography and some of the difficulties likely to be encountered in practice are stressed....

  12. Analytical Method Used to Calculate Pile Foundations with the Widening Up on a Horizontal Static Impact (United States)

    Kupchikova, N. V.; Kurbatskiy, E. N.


    This paper presents a methodology for the analytical research solutions for the work pile foundations with surface broadening and inclined side faces in the ground array, based on the properties of Fourier transform of finite functions. The comparative analysis of the calculation results using the suggested method for prismatic piles, piles with surface broadening prismatic with precast piles and end walls with precast wedges on the surface is described.

  13. Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions. (United States)

    Mielke, Steven L; Dinpajooh, Mohammadhasan; Siepmann, J Ilja; Truhlar, Donald G


    We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields exact quantal partition functions and ensemble averages for a harmonic potential and approximate quantal ones for general potentials, and we discuss the implementation of the new procedure in two Monte Carlo simulation codes, one that uses uncorrelated samples to calculate absolute free energies, and another that employs Metropolis sampling to calculate relative free energies. The results of the new DPPI method are compared to those from accurate path integral calculations as well as to results of two other effective classical potential schemes for the case of an isolated water molecule. In addition to the partition function, we consider the heat capacity and expectation values of the energy, the potential energy, the bond angle, and the OH distance. We also consider coordinate distributions. The DPPI scheme performs best among the three effective potential schemes considered and achieves very good accuracy for all of the properties considered. A key advantage of the effective potential schemes is that they display much lower statistical sampling variances than those for accurate path integral calculations. The method presented here shows great promise for including quantum effects in calculations on large systems.

  14. Weather data for simplified energy calculation methods. Volume IV. United States: WYEC data

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.


    The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 23 cities using Weather Year for Energy Calculations (WYEC) source weather data. Considerable overlap is present in cities (21) covered by both the TRY and WYEC data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.


    Directory of Open Access Journals (Sweden)

    Gabbasov Radek Fatykhovich


    Full Text Available The article considers the axisymmetric problem about the calculation of round plates with dead loading in a geometrically nonlinear system. To solve the problem some generalized equations of finite difference method (FMD are needed that allow to solve tasks within intergrable scope taking into account discontinuities of the required function, its first-order derivative and the right-hand side of the primitive differential equation. Resolvent differential equations of the question comprised fractionally the required function of the inflection and stresses are reduced to four differential equations, two of which are linear of the first-order and two are nonlinear of the second order. The obtained system of differential equations is solved numerically. The proposed method is shown with the example of calculation of a round plate; the given data are taken from work [1]. The calculation data with the minimum number of partitions are compared to the known solution of A.S. Vol’mir [1] and they indicate the possibility of using a numerical method for handling the problem in nonlinear statement.

  16. Improvement of Cost Calculation in Constructions – Application of the Standard Cost Method

    Directory of Open Access Journals (Sweden)

    Adela Breuer


    Full Text Available Grace to the analysis of several commercial companies effectively performed “on the field”, we could remark the necessity to change the method of cost calculation, our motivation being related to the simplification of calculations and the reduction of the labour volume, but especially the necessity to know in due time the deviations occurred as well as the causes having led to their apparition. The importance of knowing the deviations in due time results from the very basic characteristics of the constructions execution, i.e. the performance of works during several budgetary years, which leads to the modifications of prices and materials, the introduction of new technologies, and to the performance of open air activities, making the execution of constructions works be influenced by the atmospheric condition. But the most important aspect of knowing the deviations is the correct determination of expenses and their inscribing in the corresponding period, in view of determining the result of the budgetary year. Our proposal for the enhancement of the method of cost calculation in constructions is the application of the standard cost method in the variant “single standard cost”.

  17. Application of the Activity-Based Costing Method for Unit-Cost Calculation in a Hospital. (United States)

    Javid, Mahdi; Hadian, Mohammad; Ghaderi, Hossein; Ghaffari, Shahram; Salehi, Masoud


    Choosing an appropriate accounting system for hospital has always been a challenge for hospital managers. Traditional cost system (TCS) causes cost distortions in hospital. Activity-based costing (ABC) method is a new and more effective cost system. This study aimed to compare ABC with TCS method in calculating the unit cost of medical services and to assess its applicability in Kashani Hospital, Shahrekord City, Iran.‎ This cross-sectional study was performed on accounting data of Kashani Hospital in 2013. Data on accounting reports of 2012 and other relevant sources at the end of 2012 were included. To apply ABC method, the hospital was divided into several cost centers and five cost categories were defined: wage, equipment, space, material, and overhead costs. Then activity centers were defined. ABC method was performed into two phases. First, the total costs of cost centers were assigned to activities by using related cost factors. Then the costs of activities were divided to cost objects by using cost drivers. After determining the cost of objects, the cost price of medical services was calculated and compared with those obtained from TCS.‎ The Kashani Hospital had 81 physicians, 306 nurses, and 328 beds with the mean occupancy rate of 67.4% during 2012. Unit cost of medical services, cost price of occupancy bed per day, and cost per outpatient service were calculated. The total unit costs by ABC and TCS were respectively 187.95 and 137.70 USD, showing 50.34 USD more unit cost by ABC method. ABC method represented more accurate information on the major cost components. By utilizing ABC, hospital managers have a valuable accounting system that provides a true insight into the organizational costs of their department.

  18. Robust segmentation methods with an application to aortic pulse wave velocity calculation. (United States)

    Babin, Danilo; Devos, Daniel; Pižurica, Aleksandra; Westenberg, Jos; Vansteenkiste, Ewout; Philips, Wilfried


    Aortic stiffness has proven to be an important diagnostic and prognostic factor of many cardiovascular diseases, as well as an estimate of overall cardiovascular health. Pulse wave velocity (PWV) represents a good measure of the aortic stiffness, while the aortic distensibility is used as an aortic elasticity index. Obtaining the PWV and the aortic distensibility from magnetic resonance imaging (MRI) data requires diverse segmentation tasks, namely the extraction of the aortic center line and the segmentation of aortic regions, combined with signal processing methods for the analysis of the pulse wave. In our study non-contrasted MRI images of abdomen were used in healthy volunteers (22 data sets) for the sake of non-invasive analysis and contrasted magnetic resonance (MR) images were used for the aortic examination of Marfan syndrome patients (8 data sets). In this research we present a novel robust segmentation technique for the PWV and aortic distensibility calculation as a complete image processing toolbox. We introduce a novel graph-based method for the centerline extraction of a thoraco-abdominal aorta for the length calculation from 3-D MRI data, robust to artifacts and noise. Moreover, we design a new projection-based segmentation method for transverse aortic region delineation in cardiac magnetic resonance (CMR) images which is robust to high presence of artifacts. Finally, we propose a novel method for analysis of velocity curves in order to obtain pulse wave propagation times. In order to validate the proposed method we compare the obtained results with manually determined aortic centerlines and a region segmentation by an expert, while the results of the PWV measurement were compared to a validated software (LUMC, Leiden, the Netherlands). The obtained results show high correctness and effectiveness of our method for the aortic PWV and distensibility calculation. Copyright © 2013 Elsevier Ltd. All rights reserved.

  19. SU-F-BRCD-03: Dose Calculation of Electron Therapy Using Improved Lateral Buildup Ratio Method. (United States)

    Gebreamlak, W; Tedeschi, D; Alkhatib, H


    To calculate the percentage depth dose of any irregular shape electron beam using modified lateral build-up-ratio method. Percentage depth dose (PDD) curves were measured using 6, 9, 12, and 15MeV electron beam energies for applicator cone sizes of 6×6, 10×10, 14×14, and 14×14cm2 . Circular cutouts for each cone were prepared from 2.0cm diameter to the maximum possible size for each cone. In addition, three irregular cutouts were prepared. The scanning was done using a water tank and two diodes - one for the signal and the other a stationary reference outside the tank. The water surface was determined by scanning the signal diode slowly from water to air and by noting the sharp change of the percentage depth dose curve at the water/air interface. The lateral build-up-ratio (LBR) for each circular cutout was calculated from the measured PDD curve using the open field of the 14×14 cm2 cone as the reference field. Using the LBR values and the radius of the circular cutouts, the corresponding lateral spread parameter (sigma) of the electron shower was calculated. Unlike the commonly accepted assumption that sigma is independent of cutout size, it is shown that the sigma value increases linearly with circular cutout size. Using this characteristic of sigma, the PDD curves of irregularly shaped cutouts were calculated. Finally, the calculated PDD curves were compared with measured PDD curves. In this research, it is shown that sigma increases with cutout size. For radius of circular cutout sizes up to the equilibrium range of the electron beam, the increase of sigma with the cutout size is linear. The percentage difference of the calculated PDD from the measured PDD for irregularly shaped cutouts was under 1.0%. Similar Result was obtained for four electron beam energies (6, 9, 12, and 15MeV). © 2012 American Association of Physicists in Medicine.

  20. Calculation of nuclear reactivity using the generalised Adams-Bashforth-Moulton predictor corrector method

    Energy Technology Data Exchange (ETDEWEB)

    Suescun-Diaz, Daniel [Surcolombiana Univ., Neiva (Colombia). Groupo de Fisica Teorica; Narvaez-Paredes, Mauricio [Javeriana Univ., Cali (Colombia). Groupo de Matematica y Estadistica Aplicada Pontificia; Lozano-Parada, Jamie H. [Univ. del Valle, Cali (Colombia). Dept. de Ingenieria


    In this paper, the generalisation of the 4th-order Adams-Bashforth-Moulton predictor-corrector method is proposed to numerically solve the point kinetic equations of the nuclear reactivity calculations without using the nuclear power history. Due to the nature of the point kinetic equations, different predictor modifiers are used in order improve the precision of the approximations obtained. The results obtained with the prediction formulas and generalised corrections improve the precision when compared with previous methods and are valid for various forms of nuclear power and different time steps.

  1. An improved method for calculating force distributions in moment-stiff timber connections

    DEFF Research Database (Denmark)

    Ormarsson, Sigurdur; Blond, Mette


    the slip modulus varies with the angle between the direction of the dowel forces and the fibres in question, as well as how the orthotropic stiffness behaviour of the wood material affects the direction and the size of the forces. It was assumed that the force distribution generated by the moment action......An improved method for calculating force distributions in moment-stiff metal dowel-type timber connections is presented, a method based on use of three-dimensional finite element simulations of timber connections subjected to moment action. The study that was carried out aimed at determining how...

  2. An improved method for calculating force distributions in moment-stiff timber connections

    DEFF Research Database (Denmark)

    Ormarsson, Sigurdur; Blond, Mette


    the slip modulus varies with the angle between the direction of the dowel forces and the fibres in question, as well as how the orthotropic stiffness behaviour of the wood material affects the direction and the size of the forces. It was assumed that the force distribution generated by the moment action......An improved method for calculating force distributions in moment-stiff multi-dowel timber connections is presented, a method based on use of three-dimensional finite element simulations of timber connections subjected to moment action. The study that was carried out aimed at determining how...

  3. Integral method for the calculation of Hawking radiation in dispersive media. II. Asymmetric asymptotics. (United States)

    Robertson, Scott


    Analog gravity experiments make feasible the realization of black hole space-times in a laboratory setting and the observational verification of Hawking radiation. Since such analog systems are typically dominated by dispersion, efficient techniques for calculating the predicted Hawking spectrum in the presence of strong dispersion are required. In the preceding paper, an integral method in Fourier space is proposed for stationary 1+1-dimensional backgrounds which are asymptotically symmetric. Here, this method is generalized to backgrounds which are different in the asymptotic regions to the left and right of the scattering region.

  4. Calculation of the liquor system pliability using the mathematical simulation method. (United States)

    Koshurnikov, D S; Petraikin, A V; Martynov, A K; Sergienko, V I


    Liquor circulation is a directed flow of the liquor from sites of its secretion to sites of resorption. This slow flow is modulated by pulsation caused by heart work. Phase-contrast magnetic resonance imaging is a method for noninvasive measurements of the linear velocity of these pulses in the cerebral aqueduct. A mathematical model reproducing pulsed flow of the liquor in the cerebral aqueduct is proposed and the procedure of evaluation of these parameters is presented. The pliability liquor system can be calculated from the values of liquor flow linear velocity in the cerebral aqueduct, measured by noninvasive method.

  5. Application of smooth exterior scaling method to calculate the high harmonic generation spectra. (United States)

    Kalita, Dhruba J; Gupta, Ashish K


    We have calculated the high harmonic generation spectra from Xe atom by imposing different kinds of absorbing potentials. Owing to the center of inversion of the model system, one should get odd harmonics only. However, using negative imaginary potentials as an absorbing boundary condition, we have also got even order harmonics along with the odd order harmonics. These non-odd order harmonics are generated due to the spurious reflections occurring at the grid boundary. On the contrary, when smooth exterior scaling methods are used as an absorbing boundary condition, only odd order harmonics are obtained. Hence, smooth exterior scaling methods impose proper absorbing boundary condition.

  6. The method of arbitrarily large moments to calculate single scale processes in quantum field theory

    Energy Technology Data Exchange (ETDEWEB)

    Bluemlein, Johannes [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Schneider, Carsten [Johannes Kepler Univ., Linz (Austria). Research Inst. for Symbolic Computation (RISC)


    We device a new method to calculate a large number of Mellin moments of single scale quantities using the systems of differential and/or difference equations obtained by integration-by-parts identities between the corresponding Feynman integrals of loop corrections to physical quantities. These scalar quantities have a much simpler mathematical structure than the complete quantity. A sufficiently large set of moments may even allow the analytic reconstruction of the whole quantity considered, holding in case of first order factorizing systems. In any case, one may derive highly precise numerical representations in general using this method, which is otherwise completely analytic.

  7. Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems (United States)

    Ceotto, Michele; Di Liberto, Giovanni; Conte, Riccardo


    A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational power spectra of water, methane, and benzene—three molecules of increasing dimensionality for which benchmark quantum results are available—and then applied to C60 , a system characterized by 174 vibrational degrees of freedom. Results show that the approach can accurately account for quantum anharmonicities, purely quantum features like overtones, and the removal of degeneracy when the molecular symmetry is broken.

  8. The method of arbitrarily large moments to calculate single scale processes in quantum field theory (United States)

    Blümlein, Johannes; Schneider, Carsten


    We devise a new method to calculate a large number of Mellin moments of single scale quantities using the systems of differential and/or difference equations obtained by integration-by-parts identities between the corresponding Feynman integrals of loop corrections to physical quantities. These scalar quantities have a much simpler mathematical structure than the complete quantity. A sufficiently large set of moments may even allow the analytic reconstruction of the whole quantity considered, holding in case of first order factorizing systems. In any case, one may derive highly precise numerical representations in general using this method, which is otherwise completely analytic.

  9. A line rate calculation method for arbitrary directional imaging of an Earth observing satellite (United States)

    Jeon, Moon-Jin; Kim, Eunghyun; Lim, Seong-Bin; Choi, Seok-Weon


    For an earth observing satellite, a line rate is the number of lines which the CCD of push broom type camera scans in a second. It can be easily calculated by ground velocity divided by ground sample distance. Accurate calculation of line rate is necessary to obtain high quality image using TDI CCD. The earth observing satellite has four types of imaging missions which are strip imaging, stereo imaging, multi-point imaging, and arbitrary directional imaging. For the first three types of imaging, ground scanning direction is aligned with satellite velocity direction. Therefore, if the orbit propagation and spacecraft attitude information are available, the ground velocity and ground sample distance could be easily calculated. However, the calculation method might not be applicable to the arbitrary directional imaging. In the arbitrary directional imaging mode, the ground velocity is not fixed value which could be directly derived by orbit information. Furthermore, the ground sample distance might not be easily calculated by simple trigonometry which is possible for the other types of imaging. In this paper, we proposed a line rate calculation method for the arbitrary directional imaging. We applied spherical geometry to derive the equation of ground point which is the intersection between the line of sight vector of the camera and earth surface. The derivative of this equation for time is the ground velocity except the factor of earth rotation. By adding this equation and earth rotation factor, the true ground velocity vector could be derived. For the ground sample distance, we applied the equation of circle and ellipse for yaw angle difference. The equation of circle is used for the yaw angle representation on the plane which is orthogonal to the line of sight vector. The equation of ellipse is used for the yaw angle representation on the ground surface. We applied the proposed method to the KOMPSAT-3A (Korea Multi-Purpose Satellite 3A) mission which is the first

  10. Fast polygon-based method for calculating computer-generated holograms in three-dimensional display. (United States)

    Pan, Yijie; Wang, Yongtian; Liu, Juan; Li, Xin; Jia, Jia


    In the holographic three-dimensional (3D) display, the numerical synthesis of the computer-generated holograms needs tremendous calculation. To solve the problem, a fast polygon-based method based on two-dimensional Fourier analysis of 3D affine transformation is proposed. From one primitive polygon, the proposed method calculates the diffracted optical field of each arbitrary polygon in the 3D model, where the pseudo-inverse matrix, the interpolation, and the compensation of the power spectral density are employed. The proposed method could save the computation time in the hologram synthesis since it does not need the fast Fourier transform for each polygonal surface and the additional diffusion computation. The numerical simulation and the optical experimental results are presented to demonstrate the effectiveness of the method. The results reveal the proposed method could reconstruct the 3D scene with the solid effect and without the depth limitation. The factors that influence the image quality are discussed, and the thresholds are proposed to ensure the reconstruction quality.

  11. Correction of the heat loss method for calculating clothing real evaporative resistance. (United States)

    Wang, Faming; Zhang, Chengjiao; Lu, Yehu


    In the so-called isothermal condition (i.e., Tair [air temperature]=Tmanikin [manikin temperature]=Tr [radiant temperature]), the actual energy used for moisture evaporation detected by most sweating manikins was underestimated due to the uncontrolled fabric 'skin' temperature Tsk,f (i.e., Tsk,fclothing real evaporative resistance. In this study, correction of the real evaporative heat loss from the wet fabric 'skin'-clothing system was proposed and experimentally validated on a 'Newton' sweating manikin. The real evaporative resistance of five clothing ensembles and the nude fabric 'skin' calculated by the corrected heat loss method was also reported and compared with that by the mass loss method. Results revealed that, depending on the types of tested clothing, different amounts of heat were drawn from the ambient environment. In general, a greater amount of heat was drawn from the ambient environment by the wet fabric 'skin'-clothing system in lower thermal insulation clothing than that in higher insulation clothing. There were no significant differences between clothing real evaporative resistances calculated by the corrected heat loss method and those by the mass loss method. It was therefore concluded that the correction method proposed in this study has been successfully validated. Copyright © 2015 Elsevier Ltd. All rights reserved.


    Directory of Open Access Journals (Sweden)

    L. Chubuk


    Full Text Available The existent methods of determination of the discount and capitalization rates for the valuation of the profitable real estate are analyzed from point of their prevalence, advantages and lacks of application. The alternative methods for setting the discount rates are selected (Galasyuk’s method. There are resulted recommendations in relation to approaching calculated size of the discount and capitalization rates to the real market information. In particular, expansion of the use of actually attained level of the expected return on the invested capital is offered. The actual values of capitalization rates on the office, commercial, ware-house real estate market in the capital of Ukraine are examined for period from 2008 to 2013, which evidence of considerable changeability of investment return indexes. There is confirmed the necessity of increasing the size of corrections in supply price to the level 18-20% for calculation of the capitalization rates after the method of market extraction. There is also propagates the account of additional market factors at the construction of recapitalization rates after the Invud’s method: annual growth (decline of leasing rates that are obtained from the profit real estate object; annual growth (decline of cost of the real property object; a percent of diminishing of cost of the real estate object in result of all kinds of depreciation (when residual value differ from a zero.

  13. Stability calculation method of slope reinforced by prestressed anchor in process of excavation. (United States)

    Li, Zhong; Wei, Jia; Yang, Jun


    This paper takes the effect of supporting structure and anchor on the slope stability of the excavation process into consideration; the stability calculation model is presented for the slope reinforced by prestressed anchor and grillage beam, and the dynamic search model of the critical slip surface also is put forward. The calculation model of the optimal stability solution of each anchor tension of the whole process is also given out, through which the real-time analysis and checking of slope stability in the process of excavation can be realized. The calculation examples indicate that the slope stability is changed with the dynamic change of the design parameters of anchor and grillage beam. So it is relatively more accurate and reasonable by using dynamic search model to determine the critical slip surface of the slope reinforced by prestressed anchor and grillage beam. Through the relationships of each anchor layout and the slope height of various stages of excavation, and the optimal stability solution of prestressed bolt tension design value in various excavation stages can be obtained. The arrangement of its prestressed anchor force reflects that the layout of the lower part of bolt and the calculation of slope reinforcement is in line with the actual. These indicate that the method is reasonable and practical.


    Iriuchijima, Akiko; Fukushima, Yasuhiro; Nakajima, Takahito; Tsushima, Yoshito; Ogura, Akio


    The purpose of this study is to develop a new and simple methodology for calculating mean size-specific dose estimates (SSDE) over the entire scan range (mSSDE) from weight and volume CT dose index (CTDIvol). We retrospectively analyzed data from a dose index registry. Scan areas were divided into two regions: chest and abdomen-pelvis. The original mSSDE was calculated by a commercially available software. The conversion formulas for mSSDE were estimated from weight and CTDIvol (SSDEweight) in each region. SSDEweight were compared with the original mSSDE using Bland-Altman analysis. Root mean square differences were 1.4 mGy for chest and 1.5 mGy for abdomen-pelvis. Our method using formulae can calculate SSDEweight using weight and CTDIvol without a dedicated software, and can be used to calculate DRL to optimize CT exposure doses. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email:

  15. New method of GPS orbit determination from GCPS network for the purpose of DOP calculations

    Directory of Open Access Journals (Sweden)

    Aly M. El-naggar


    Full Text Available The accuracy of GPS measurement satisfies the requirements of some applications, but many applications require an improvement of GPS measurement accuracy. For precise positioning by GPS, it is necessary to perform GPS mission planning. The GPS mission planning is a pre-survey task in which the values of Dilution Of Precision (DOP should be predicted for the observation points, this task should determine the best observation periods which meet the project requirements. The main purpose of this work is to study a rather simple but still fairly accurate algorithm to determine the artificial satellite orbits for the purpose of DOP calculation. The orbit determination algorithm proposed in this paper is implemented by using several reference stations and calculated the orbits by new algorithm; inverse GPS. Inverse GPS means that reference stations are considered as satellites and satellite as receiver. This new algorithm used to calculate the satellite orbit which is mainly used to calculate the DOP. A comparison is done between the estimated PDOP by using satellite coordinates from new method and from the SP3 (Standard Product # 3 file.

  16. Development of High Precision Tsunami Runup Calculation Method Coupled with Structure Analysis (United States)

    Arikawa, Taro; Seki, Katsumi; Chida, Yu; Takagawa, Tomohiro; Shimosako, Kenichiro


    Calculation Method Based on a Hierarchical Simulation", Journal of Disaster ResearchVol.11 No.4 T. Arikawa, K. Hamaguchi, K. Kitagawa, T. Suzuki (2009): "Development of Numerical Wave Tank Coupled with Structure Analysis Based on FEM", Journal of J.S.C.E., Ser. B2 (Coastal Engineering) Vol. 65, No. 1 T. Arikawa et. al.(2012) "Failure Mechanism of Kamaishi Breakwaters due to the Great East Japan Earthquake Tsunami", 33rd International Conference on Coastal Engineering, No.1191

  17. Catenary Analysis and Calculation Method of Track Rope of Cargo Cableway with Multiple Loads

    Directory of Open Access Journals (Sweden)

    Qin Jian


    Full Text Available According to actual working condition, the catenary equations of elastic track tope for setting-up is proposed based on the cableway erection requirement, such as the erection angle of end, the initial cable length and midpoint position of cable. The mechanics equilibrium equations, the loads span equations and the consistent equations are presented by analysis of track rope stress state under loads. The nonlinear equations are constructed for elastic track tope with multiple loads and the initial values of newton iteration method are obtained to solve the nonlinear equations. The results of this method are compared with the testing results and numerical results in other literatures and the contrast verifies the reliability of this method. The method is more concise and has smaller amount of calculations with a unified form. It can provide effective means to design the cargo cableway and to check the engineering safety during the erection stage and running stage of cableway.

  18. Evaluation of methods for calculating maximum allowable standing height in amputees competing in Paralympic athletics. (United States)

    Connick, M J; Beckman, E; Ibusuki, T; Malone, L; Tweedy, S M


    The International Paralympic Committee has a maximum allowable standing height (MASH) rule that limits stature to a pre-trauma estimation. The MASH rule reduces the probability that bilateral lower limb amputees use disproportionately long prostheses in competition. Although there are several methods for estimating stature, the validity of these methods has not been compared. To identify the most appropriate method for the MASH rule, this study aimed to compare the criterion validity of estimations resulting from the current method, the Contini method, and four Canda methods (Canda-1, Canda-2, Canda-3, and Canda-4). Stature, ulna length, demispan, sitting height, thigh length, upper arm length, and forearm length measurements in 31 males and 30 females were used to calculate the respective estimation for each method. Results showed that Canda-1 (based on four anthropometric variables) produced the smallest error and best fitted the data in males and females. The current method was associated with the largest error of those tests because it increasingly overestimated height in people with smaller stature. The results suggest that the set of Canda equations provide a more valid MASH estimation in people with a range of upper limb and bilateral lower limb amputations compared with the current method. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  19. Investigation of CFD calculation method of a centrifugal pump with unshrouded impeller (United States)

    Wu, Dazhuan; Yang, Shuai; Xu, Binjie; Liu, Qiaoling; Wu, Peng; Wang, Leqin


    Currently, relatively large errors are found in numerical results in some low-specific-speed centrifugal pumps with unshrouded impeller because the effect of clearances and holes are not accurately modeled. Establishing an accurate analytical model to improve performance prediction accuracy is therefore necessary. In this paper, a three-dimensional numerical simulation is conducted to predict the performance of a low-specific-speed centrifugal pump, and the modeling, numerical scheme, and turbulent selection methods are discussed. The pump performance is tested in a model pump test bench, and flow rate, head, power and efficiency of the pump are obtained. The effect of taking into consideration the back-out vane passage, clearance, and balance holes is analyzed by comparing it with experimental results, and the performance prediction methods are validated by experiments. The analysis results show that the pump performance can be accurately predicted by the improved method. Ignoring the back-out vane passage in the calculation model of unshrouded impeller is found to generate better numerical results. Further, the calculation model with the clearances and balance holes can obviously enhance the numerical accuracy. The application of disconnect interface can reduce meshing difficulty but increase the calculation error at the off-design operating point at the same time. Compared with the standard k-ɛ, renormalization group k-ɛ, and Spalart-Allmars models, the Realizable k-ɛ model demonstrates the fastest convergent speed and the highest precision for the unshrouded impeller flow simulation. The proposed modeling and numerical simulation methods can improve the performance prediction accuracy of the low-specific-speed centrifugal pumps, and the modeling method is especially suitable for the centrifugal pump with unshrouded impeller.

  20. Electron-molecule collision calculations using the R-matrix method

    Energy Technology Data Exchange (ETDEWEB)

    Tennyson, Jonathan, E-mail: [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom)


    The R-matrix method is an embedding procedure which is based on the division of space into an inner region where the physics is complicated and an outer region for which greatly simplified equations can be solved. The method developed out of nuclear physics, where the effects of the inner region were simply parametrized, into atomic and molecular physics, where the full problem can be formulated and hopefully solved ab initio. In atomic physics R-matrix based procedures are the method of choice for the ab initio calculation of electron collision parameters. There has been a number of R-matrix procedures developed to treat the low-energy electron-molecule collision problem or particular aspects of this problem. These methods have been extended to both positron physics and the R-matrix treatment of vibrational motion. The physical basis of the R-matrix method as well as its theoretical formulation are presented. Various electron scattering models within an R-matrix formulation including static exchange, static exchange plus polarization and close coupling are described with reference to various computational implementations of the method; these are compared to similar models used within other scattering methods. The need for a balanced treatment of the target and continuum wave functions is emphasised. Extensions of close-coupling based models into the intermediate energy regime using pseudo-states is discussed, as is the adaptation of R-matrix methods to problems involving photons. The numerical realisation of the R-matrix method is based on the adaptation of quantum chemistry codes in the inner region and asymptotic electron-atom scattering programs in the outer region. Use of bound state codes in scattering calculations raises issues involving continuum basis sets, appropriate orbitals, integral evaluation, orthogonalization, Hamiltonian construction and diagonalization which need to be addressed. The algorithms developed to resolve these issues are described as

  1. Numerical-analytical method of calculating insulated double-glazed units deflection under climatic (internal load

    Directory of Open Access Journals (Sweden)

    Plotnikov Aleksandr Aleksandrovich

    Full Text Available Glass unit consists of glasses hermetically-united together. The cavity of an insulating glass unit contains a fixed volume of air (gas. In the process of production regular air with atmospheric pressure and temperature is sealed inside a glass unit. During operation the atmospheric pressure is constantly changing, but the pressure inside remains constant (at a constant temperature. A change of temperature or of the external air pressure results in a pressure difference and therefore in a load on the glass panes. The action may exceed the usual load considerably. This pressure effects the glasses of the unit, deforms them, lowers the thermotechnical properties of glass units and can lead to their destruction. The action of the inside pressure can be seen all around as convex and concaved glasses, which destroys the architectural look of buildings. It is obvious that it is incorrect to calculate thin glass plates on such a load only by classical methods of strength of materials theory. In this case we need a special calculation method. The effects of a change in temperature, altitude or meteorological pressure are easily covered by the definition of an isochore pressure. This is necessary, to determine the change of pressure due to the temperature induced gas expansion in the cavity of the insulating glass according to the ideal gas law. After the integration of the analytical plate solution and the ideal gas law, the final pressure states can easily be calculated by coupling the change of volume and the change of pressure.

  2. Raw material consumption of the European Union--concept, calculation method, and results. (United States)

    Schoer, Karl; Weinzettel, Jan; Kovanda, Jan; Giegrich, Jürgen; Lauwigi, Christoph


    This article presents the concept, calculation method, and first results of the "Raw Material Consumption" (RMC) economy-wide material flow indicator for the European Union (EU). The RMC measures the final domestic consumption of products in terms of raw material equivalents (RME), i.e. raw materials used in the complete production chain of consumed products. We employed the hybrid input-output life cycle assessment method to calculate RMC. We first developed a highly disaggregated environmentally extended mixed unit input output table and then applied life cycle inventory data for imported products without appropriate representation of production within the domestic economy. Lastly, we treated capital formation as intermediate consumption. Our results show that services, often considered as a solution for dematerialization, account for a significant part of EU raw material consumption, which emphasizes the need to focus on the full production chains and dematerialization of services. Comparison of the EU's RMC with its domestic extraction shows that the EU is nearly self-sufficient in biomass and nonmetallic minerals but extremely dependent on direct and indirect imports of fossil energy carriers and metal ores. This implies an export of environmental burden related to extraction and primary processing of these materials to the rest of the world. Our results demonstrate that internalizing capital formation has significant influence on the calculated RMC.

  3. The GMD Method for Inductance Calculation Applied to Conductors with Skin Effect

    Directory of Open Access Journals (Sweden)

    H. A. Aebischer


    Full Text Available The GMD method (geometric mean distance to calculate inductance offers undoubted advantages over other methods. But so far it seemed to be limited to the case where the current is uniformly distributed over the cross section of the conductor, i.e. to DC (direct current. In this paper, the definition of the GMD is extended to include cases of nonuniform distribution observed at higher frequencies as the result of skin effect. An exact relation between the GMD and the internal inductance per unit length for infinitely long conductors of circularly symmetric cross section is derived. It enables much simpler derivations of Maxwell’s analytical expressions for the GMD of circular and annular disks than were known before. Its salient application, however, is the derivation of exact expressions for the GMD of infinitely long round wires and tubular conductors with skin effect. These expressions are then used to verify the consistency of the extended definition of the GMD. Further, approximate formulae for the GMD of round wires with skin effect based on elementary functions are discussed. Total inductances calculated with the help of the derived formulae for the GMD with and without skin effect are compared to measurement results from the literature. For conductors of square cross section, an analytical approximation for the GMD with skin effect based on elementary functions is presented. It is shown that it allows to calculate the total inductance of such conductors for frequencies from DC up to 25 GHz to a precision of better than 1 %.

  4. A New Calculation Method of Dynamic Kill Fluid Density Variation during Deep Water Drilling

    Directory of Open Access Journals (Sweden)

    Honghai Fan


    Full Text Available There are plenty of uncertainties and enormous challenges in deep water drilling due to complicated shallow flow and deep strata of high temperature and pressure. This paper investigates density of dynamic kill fluid and optimum density during the kill operation process in which dynamic kill process can be divided into two stages, that is, dynamic stable stage and static stable stage. The dynamic kill fluid consists of a single liquid phase and different solid phases. In addition, liquid phase is a mixture of water and oil. Therefore, a new method in calculating the temperature and pressure field of deep water wellbore is proposed. The paper calculates the changing trend of kill fluid density under different temperature and pressure by means of superposition method, nonlinear regression, and segment processing technique. By employing the improved model of kill fluid density, deep water kill operation in a well is investigated. By comparison, the calculated density results are in line with the field data. The model proposed in this paper proves to be satisfactory in optimizing dynamic kill operations to ensure the safety in deep water.

  5. Calculation of Pressure Distribution at Rotary Body Surface with the Vortex Element Method

    Directory of Open Access Journals (Sweden)

    S. A. Dergachev


    Full Text Available Vortex element method allows to simulate unsteady hydrodynamic processes in incompressible environment, taking into account the evolution of the vortex sheet, including taking into account the deformation or moving of the body or part of construction.For the calculation of the hydrodynamic characteristics of the method based on vortex element software package was developed MVE3D. Vortex element (VE in program is symmetrical Vorton-cut. For satisfying the boundary conditions at the surface used closed frame of vortons.With this software system modeled incompressible flow around a cylindrical body protection elongation L / D = 13 with a front spherical blunt with the angle of attack of 10 °. We analyzed the distribution of the pressure coefficient on the body surface of the top and bottom forming.The calculate results were compared with known Results of experiment.Considered design schemes with different number of Vorton framework. Also varied radius of VE. Calculation make possible to establish the degree of sampling surface needed to produce close to experiment results. It has been shown that an adequate reproducing the pressure distribution in the transition region spherical cylindrical surface, on the windward side requires a high degree of sampling.Based on these results Can be possible need to improve on the design scheme of body's surface, allowing more accurate to describe the flow vorticity in areas with abrupt changes of geometry streamlined body.

  6. The rationale for selecting the method of calculation of project products coast (works, services

    Directory of Open Access Journals (Sweden)

    O. V. Molchanova


    Full Text Available In modern conditions of management it is necessary to develop a number of recommendations on the introduction of management accounting at state-owned enterprises that carry out revenue-generating activities or based on the right of economic management. It is necessary to apply the correct cost-accounting method for the production of products, works, services for a more rational calculation of the cost price. This will allow management personnel to receive timely objective information about their cost price, identify the feasibility of production and sales, justify the assortment, plan profits. The procedure for determining the cost price of the project products (works, services in the theory and practice of the state enterprise of the Astrakhan region “Kasprybproekt” is investigated in the work. With the existing practice of planning in design organizations, the planned cost price of design and survey works for established cost items is planned in the cost estimate for production by the design organization as a whole and by the types of work: design, survey and others, without subdividing it by orders (projects. According to this, accounting of the actual costs for work in the design organizations is based. The study showed that the state enterprise of the Astrakhan region “Kasprybproyekt” performs different projects with different execution periods; therefore, it is advisable to use one method of calculating the cost price - job (order costing method, and link it to the responsibility centers depending on the department of the performer. Based on the research of the used method to the cost price calculate of the project products (works, services in the state enterprise of the Astrakhan region “Kasprybproekt”, it was proposed to use the job (order costing method that allows to detail all the project costs without distorting the final financial result and optimize the project costs. If the calculation method is correctly determined

  7. A General Recursion Method for Calculating Diffracted Intensities from Crystals Containing Planar Faults (United States)

    Treacy, M. M. J.; Newsam, J. M.; Deem, M. W.


    A general recursion algorithm is described for calculating kinematical diffraction intensities from crystals containing coherent planar faults. The method exploits the self-similar stacking sequences that occur when layers stack non-deterministically. Recursion gives a set of simple relations between average interference terms from a statistical crystal, which can be solved as a set of simultaneous equations. The diffracted intensity for a polycrystalline sample is given by the incoherent sum of scattered intensities over an ensemble of crystallites. The relations between this and previous approaches, namely the Hendricks-Teller matrix formulation, the difference equation method, the summed series formula of Cowley, and Michalski's recurrence relations between average phase factors, are discussed. Although formally identical to these previous methods, the present recursive description has an intuitive appeal and proves easier to apply to complex crystal structure types. The method is valid for all types of planar faults, can accommodate long-range stacking correlations, and is applicable to crystals that contain only a finite number of layers. A FORTRAN program DIFFaX, based on this recursion algorithm, has been written and used to simulate powder X-ray (and neutron) diffraction patterns and single crystal electron (kinematical) diffraction patterns. Calculations for diamond-lonsdaleite and for several synthetic zeolite systems that contain high densities of stacking faults are presented as examples.

  8. An analytical method based on multipole moment expansion to calculate the flux distribution in Gammacell-220 (United States)

    Rezaeian, P.; Ataenia, V.; Shafiei, S.


    In this paper, the flux of photons inside the irradiation cell of the Gammacell-220 is calculated using an analytical method based on multipole moment expansion. The flux of the photons inside the irradiation cell is introduced as the function of monopole, dipoles and quadruples in the Cartesian coordinate system. For the source distribution of the Gammacell-220, the values of the multipole moments are specified by direct integrating. To confirm the validation of the presented methods, the flux distribution inside the irradiation cell was determined utilizing MCNP simulations as well as experimental measurements. To measure the flux inside the irradiation cell, Amber dosimeters were employed. The calculated values of the flux were in agreement with the values obtained by simulations and measurements, especially in the central zones of the irradiation cell. In order to show that the present method is a good approximation to determine the flux in the irradiation cell, the values of the multipole moments were obtained by fitting the simulation and experimental data using Levenberg-Marquardt algorithm. The present method leads to reasonable results for the all source distribution even without any symmetry which makes it a powerful tool for the source load planning.

  9. Comparative Study on Prediction Effects of Short Fatigue Crack Propagation Rate by Two Different Calculation Methods (United States)

    Yang, Bing; Liao, Zhen; Qin, Yahang; Wu, Yayun; Liang, Sai; Xiao, Shoune; Yang, Guangwu; Zhu, Tao


    To describe the complicated nonlinear process of the fatigue short crack evolution behavior, especially the change of the crack propagation rate, two different calculation methods are applied. The dominant effective short fatigue crack propagation rates are calculated based on the replica fatigue short crack test with nine smooth funnel-shaped specimens and the observation of the replica films according to the effective short fatigue cracks principle. Due to the fast decay and the nonlinear approximation ability of wavelet analysis, the self-learning ability of neural network, and the macroscopic searching and global optimization of genetic algorithm, the genetic wavelet neural network can reflect the implicit complex nonlinear relationship when considering multi-influencing factors synthetically. The effective short fatigue cracks and the dominant effective short fatigue crack are simulated and compared by the Genetic Wavelet Neural Network. The simulation results show that Genetic Wavelet Neural Network is a rational and available method for studying the evolution behavior of fatigue short crack propagation rate. Meanwhile, a traditional data fitting method for a short crack growth model is also utilized for fitting the test data. It is reasonable and applicable for predicting the growth rate. Finally, the reason for the difference between the prediction effects by these two methods is interpreted.

  10. Parallel and serial methods of calculating thermal insulation in European manikin standards. (United States)

    Kuklane, Kalev; Gao, Chuansi; Wang, Faming; Holmér, Ingvar


    Standard No. EN 15831:2004 provides 2 methods of calculating insulation: parallel and serial. The parallel method is similar to the global one defined in Standard No. ISO 9920:2007. Standards No. EN 342:2004, EN 14058:2004 and EN 13537:2002 refer to the methods defined in Standard No. EN ISO 15831:2004 for testing cold protective clothing or equipment. However, it is necessary to consider several issues, e.g., referring to measuring human subjects, when using the serial method. With one zone, there is no serial-parallel issue as the results are the same, while more zones increase the difference in insulation value between the methods. If insulation is evenly distributed, differences between the serial and parallel method are relatively small and proportional. However, with more insulation layers overlapping in heavy cold protective ensembles, the serial method produces higher insulation values than the parallel one and human studies. Therefore, the parallel method is recommended for standard testing.

  11. A new method to calculate the beam charge for an integrating current transformer. (United States)

    Wu, Yuchi; Han, Dan; Zhu, Bin; Dong, Kegong; Tan, Fang; Gu, Yuqiu


    The integrating current transformer (ICT) is a magnetic sensor widely used to precisely measure the charge of an ultra-short-pulse charged particle beam generated by traditional accelerators and new laser-plasma particle accelerators. In this paper, we present a new method to calculate the beam charge in an ICT based on circuit analysis. The output transfer function shows an invariable signal profile for an ultra-short electron bunch, so the function can be used to evaluate the signal quality and calculate the beam charge through signal fitting. We obtain a set of parameters in the output function from a standard signal generated by an ultra-short electron bunch (about 1 ps in duration) at a radio frequency linear electron accelerator at Tsinghua University. These parameters can be used to obtain the beam charge by signal fitting with excellent accuracy.

  12. Calculating the reflected radiation error between turbine blades and vanes based on double contour integral method (United States)

    Feng, Chi; Li, Dong; Gao, Shan; Daniel, Ketui


    This paper presents a CFD (Computation Fluid Dynamic) simulation and experimental results for the reflected radiation error from turbine vanes when measuring turbine blade's temperature using a pyrometer. In the paper, an accurate reflection model based on discrete irregular surfaces is established. Double contour integral method is used to calculate view factor between the irregular surfaces. Calculated reflected radiation error was found to change with relative position between blades and vanes as temperature distribution of vanes and blades was simulated using CFD. Simulation results indicated that when the vanes suction surface temperature ranged from 860 K to 1060 K and the blades pressure surface average temperature is 805 K, pyrometer measurement error can reach up to 6.35%. Experimental results show that the maximum pyrometer absolute error of three different targets on the blade decreases from 6.52%, 4.15% and 1.35% to 0.89%, 0.82% and 0.69% respectively after error correction.

  13. Equation-of-motion coupled cluster method for high spin double electron attachment calculations

    Energy Technology Data Exchange (ETDEWEB)

    Musiał, Monika, E-mail:; Lupa, Łukasz; Kucharski, Stanisław A. [Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice (Poland)


    The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.

  14. Approximate Method to Calculate Melting Time of Sludge-Like Cryogenic Product in Cylindrical Horizontal Tank

    Directory of Open Access Journals (Sweden)

    G. N. Tovarnykh


    Full Text Available The paper proposes an approximate method to calculate the melting time of the sludge-like cryogenic product in horizontal cylindrical tank with spherical bottoms during drainage storage. The problem to find where there is the liquid - clean slush interface taking into account the heat flows from the walls and the area of clean liquid. It is assumed that the area of sludge is isothermal and has a melting point of solids, sludge - clean liquid interface is flat, free surface of the liquid is stationary and has a saturation temperature at a given pressure. The temperature in the clean liquid is distributed linearly. These approximate relationships allow us to estimate the melting time of the sludge-like cryogenic product in tank without detailed calculation of temperature fields in clean liquid.

  15. Effective Discharge Calculation Methods and Variability: Application to the Trinity and Brazos Rivers, Texas (United States)

    Hosseiny, H.; Strom, K.


    Effective discharge calculations are based on continuous recordings of daily discharge, cross-sectional stream properties, and measured or calculated sediment transport rates. This study investigates how different flow frequency analysis and varying amounts of collected on-site cross sectional and sediment data impact the final calculated effective discharge. The analysis is carried out for six river stations on the lower Brazos River and four stations on the middle Trinity River in the state of Texas, USA. Data obtained at each site includes mean daily flow discharge, measured suspended sediment concentration over a range of flow conditions, bed sediment samples and cross sectional geometry. Bed load rating curves are developed based on bed sediment samples and the Einstein-Brown formula. The flow frequency analysis is carried out using (1) equal arithmetic intervals with bin numbers of 25, 50 and 100, and (2) the kernel density estimate method. To answer the question of what kind of on-site measured data is essential for calculating the effective discharge, 4 scenarios using different combinations of measured and unmeasured data are defined. At one end of the scenario spectrum, all measured data is used. At the other end, the only on-site data used is the bed material grain size distribution. Results show that if a smoothed sediment load histogram is used, then the effective discharge is not sensitive to the flow frequency analysis method or to the varying levels of on-site data used in the analysis. The outcome of this is that on the Trinity and Brazos rivers, effective discharge can be adequately calculated using only the bed material size information, USGS daily flow data, and the top width of the river obtained from Google Earth. Comparing the calculated effective discharge to other flow metrics showed that the effective discharge on the Trinity is significantly smaller than the bankfull discharge. Effective discharge on the Trinity ranges between 15000 to

  16. Hybrid method for determining the parameters of condenser microphones from measured membrane velocities and numerical calculations

    DEFF Research Database (Denmark)

    Barrera Figueroa, Salvador; Rasmussen, Knud; Jacobsen, Finn


    Typically, numerical calculations of the pressure, free-field, and random-incidence response of a condenser microphone are carried out on the basis of an assumed displacement distribution of the diaphragm of the microphone; the conventional assumption is that the displacement follows a Bessel...... to this problem is to measure the velocity distribution of the membrane by means of a non-contact method, such as laser vibrometry. The measured velocity distribution can be used together with a numerical formulation such as the boundary element method for estimating the microphone response and other parameters......, e.g., the acoustic center. In this work, such a hybrid method is presented and examined. The velocity distributions of a number of condenser microphones have been determined using a laser vibrometer, and these measured velocity distributions have been used for estimating microphone responses...

  17. Ternary critical point determination of experimental demixion curve: calculation method, relevance and limits

    Directory of Open Access Journals (Sweden)

    Goutaudier C.


    Full Text Available In many cases of miscibility gap in ternary systems, one critical point at least, stable or metastable, can be observed under isobaric and isothermal conditions. The experimental determination of this invariant point is difficult but its knowledge is essential. The authors propose a method for calculating the composition of the invariant solution starting from the composition of the liquid phases in equilibrium. The computing method is based on the barycentric properties of the conjugate solutions (binodal points and an extension of the straight diameter method. A systematic study was carried out on a large number of ternary systems involving diverse constituents (230 sets ternary systems at various temperatures. Thus the results are presented and analyzed by means of consistency tests.

  18. Multigrid Finite Element Method in Calculation of 3D Homogeneous and Composite Solids

    Directory of Open Access Journals (Sweden)

    A.D. Matveev


    Full Text Available In the present paper, a method of multigrid finite elements to calculate elastic three-dimensional homogeneous and composite solids under static loading has been suggested. The method has been developed based on the finite element method algorithms using homogeneous and composite three-dimensional multigrid finite elements (MFE. The procedures for construction of MFE of both rectangular parallelepiped and complex shapes have been shown. The advantages of MFE are that they take into account, following the rules of the microapproach, heterogeneous and microhomogeneous structures of the bodies, describe the three-dimensional stress-strain state (without any simplifying hypotheses in homogeneous and composite solids, as well as generate small dimensional discrete models and numerical solutions with a high accuracy.


    Directory of Open Access Journals (Sweden)

    I.V. Domanskyi


    Full Text Available Currently, the cause deterioration of quality rating of electricity on tire traction substations AC can be either how mode of operation of power systems, industrial loads so and the impact of electric traction. The experience of energy surveys show that the loss from flow potential equalization currents in each the third plot between traction substations AC is amount to not less than 250 thousand kW∙h per year. To select the optimum power and places location of the device longitudinal capacitive of compensation and decision other tasks it is necessary methodology of systems of calculation that takes into account the complex nature of the mutual influence of the quality of the electricity coming from the energy system of and the transportation process. In the paper proposed three options for calculation algorithms modes work of existing and perspective systems, traction power supply AC jointly with power supply their by energy systems, including the algorithm for calculating networks of different nominal voltages using the transformations; decomposition and synthesis of networks with different voltage levels; the iterations and probabilistic assessment of the impact of power mains. Developed the schemes formalization of graphs and the matrices of portions of the outer and traction power supply and method of selecting parameters and places location of the devices longitudinal capacitive of compensation, which are based on direct methods solving systems of linear algebraic equations with a dense banded and profile-sparse the matrix. Are generalized ways of formation and transformation of graphs of schemes traction power supply and feeding them energy systems and proposed the method of calculation the complex the moment of schemes, which increases the accuracy of calculating of flows power on traction networks to 1-2 % and allows you to select the optimal parameters and places location of the devices longitudinal capacitive of compensation

  20. The comparative analysis of different computations methods of strength of materials by the example of calculations of the axle beam (United States)

    Evtushenko, S. I.; Petrov, I. A.; Shutova, M. N.; Alekseeva, A. S.


    The paper presents data of calculation the main characteristics of resilience by different ways. The basic data for the article were the calculation of the guiding axle beam of the vehicle. The calculation was performed by the analytic method and it was necessary to re-check strength of materials by any other method for reliability of the carried-out work. The finite element method was chosen as the competing option.

  1. Efficient partial element calculation and the extension to cylindrical elements for the PEEC method

    Energy Technology Data Exchange (ETDEWEB)

    Muesing, A.; Kolar, J. W.


    For various electrical interconnect and electromagnetic compatibility (EMC) problems, the Partial Element Equivalent Circuit (PEEC) method has proven to be a valid and fast solution method of the electrical field integral equation in the time as well as the frequency domain. Therefore, PEEC has become a multipurpose full-wave simulation method, especially suited for the solution of combined circuit and EM problems, as found on printed circuit board layouts, power electronics devices or EMC filters. Recent research introduced various extensions to the basic PEEC approach, for example a non-orthogonal cell geometry formulation. This work presents a fast, flexible and accurate computational method for determining the matrix entries of partial inductances and the coefficients of potential for general non-orthogonal PEEC cell geometries. The presented computation method utilizes analytical filament formulas to reduce the integration order and therefore to reduce computation time. The validity, accuracy and speed of the proposed method is compared with a standard integration routine on example cell geometries where the numeric results of the new method show improved accuracy, coming along with reduced computation time. Furthermore, this work shows an extension to cylindrical elements which is consistent with classical PEEC models, using the proposed integration routines for the partial element calculations. (author)

  2. Weather data for simplified energy calculation methods. Volume III. Western United States: TRY data

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.


    The objective is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 24 cities in the continental United States using Test Reference Year (TRY) source weather data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.

  3. A DFT based method for calculating the surface energies of asymmetric MoP facets (United States)

    Tian, Xinxin; Wang, Tao; Fan, Lifang; Wang, Yuekui; Lu, Haigang; Mu, Yuewen


    MoP is a promising catalyst in heterogeneous catalysis. Understanding its surface stability and morphology is the first and essential step in exploring its catalytic properties. However, traditional surface energy calculation method does not work for the asymmetric termination of MoP. In this work, we reported a useful DFT based method to get the surface energies of asymmetric MoP facets. Under ideal condition, the (101) surface with mixed Mo/P termination is most stable, followed by the (100) surface, while the (001) surface is least stable. Wulff construction reveals the exposure of six surfaces on the MoP nanoparticle, where the (101) has the largest contribution. Atomistic thermodynamics results reveal the changes in surface stability orders with experimental conditions, and the (001)-P termination becomes more and more stable with increasing P chemical potential, which indicates its exposure is possible at defined conditions. Our results agree well with the previous experimental XRD and TEM data. We believe the reported method for surface energy calculation could be extended to other similar systems with asymmetric surface terminations.

  4. Calculating massive 3-loop graphs for operator matrix elements by the method of hyperlogarithms

    Energy Technology Data Exchange (ETDEWEB)

    Ablinger, Jakob; Schneider, Carsten [Johannes Kepler Univ., Linz (Austria). Reserach Inst. for Symbolic Computation (RISC); Bluemlein, Johannes; Raab, Clemens [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Wissbrock, Fabian [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Johannes Kepler Univ., Linz (Austria). Reserach Inst. for Symbolic Computation (RISC)


    We calculate convergent 3-loop Feynman diagrams containing a single massive loop equipped with twist τ=2 local operator insertions corresponding to spin N. They contribute to the massive operator matrix elements in QCD describing the massive Wilson coefficients for deep-inelastic scattering at large virtualities. Diagrams of this kind can be computed using an extended version to the method of hyperlogarithms, originally being designed for massless Feynman diagrams without operators. The method is applied to Benz- and V-type graphs, belonging to the genuine 3-loop topologies. In case of the V-type graphs with five massive propagators new types of nested sums and iterated integrals emerge. The sums are given in terms of finite binomially and inverse binomially weighted generalized cyclotomic sums, while the 1-dimensionally iterated integrals are based on a set of ∝30 square-root valued letters. We also derive the asymptotic representations of the nested sums and present the solution for N element of C. Integrals with a power-like divergence in N-space∝a{sup N}, a element of R, a>1, for large values of N emerge. They still possess a representation in x-space, which is given in terms of root-valued iterated integrals in the present case. The method of hyperlogarithms is also used to calculate higher moments for crossed box graphs with different operator insertions.

  5. Control of Solar Power Plants Connected Grid with Simple Calculation Method on Residential Homes (United States)

    Kananda, Kiki; Nazir, Refdinal


    One of the most compatible renewable energy in all regions to apply is solar energy. Solar power plants can be built connected to existing or stand-alone power grids. In assisting the residential electricity in which there is a power grid, then a small scale solar energy power plants is very appropriate. However, the general constraint of solar energy power plants is still low in terms of efficiency. Therefore, this study will explain how to control the power of solar power plants more optimally, which is expected to reactive power to zero to raise efficiency. This is a continuation of previous research using Newton Rapshon control method. In this study we introduce a simple method by using ordinary mathematical calculations of solar-related equations. In this model, 10 PV modules type of ND T060M1 with a 60 Wp capacity are used. The calculations performed using MATLAB Simulink provide excellent value. For PCC voltage values obtained a stable quantity of approximately 220 V. At a maximum irradiation condition of 1000 W / m2, the reactive power value of Q solar generating system maximum 20.48 Var and maximum active power of 417.5 W. In the condition of lower irradiation, value of reactive power Q almost close to zero 0.77Var. This simple mathematical method can provide excellent quality control power values.

  6. New method for calculations of nanostructure kinetic stability at high temperature (United States)

    Fedorov, A. S.; Kuzubov, A. A.; Visotin, M. A.; Tomilin, F. N.


    A new universal method is developed for determination of nanostructure kinetic stability (KS) at high temperatures, when nanostructures can be destroyed by chemical bonds breaking due to atom thermal vibrations. The method is based on calculation of probability for any bond in the structure to stretch more than a limit value Lmax, when the bond breaks. Assuming the number of vibrations is very large and all of them are independent, using the central limit theorem, an expression for the probability of a given bond elongation up to Lmax is derived in order to determine the KS. It is shown that this expression leads to the effective Arrhenius formula, but unlike the standard transition state theory it allows one to find the contributions of different vibrations to a chemical bond cleavage. To determine the KS, only calculation of frequencies and eigenvectors of vibrational modes in the groundstate of the nanostructure is needed, while the transition states need not be found. The suggested method was tested on calculating KS of bonds in some alkanes, octene isomers and narrow graphene nanoribbons of different types and widths at the temperature T=1200 K. The probability of breaking of the C-C bond in the center of these hydrocarbons is found to be significantly higher than at the ends of the molecules. It is also shown that the KS of the octene isomers decreases when the double C˭C bond is moved to the end of the molecule, which agrees well with the experimental data. The KS of the narrowest graphene nanoribbons of different types varies by 1-2 orders of magnitude depending on the width and structure, while all of them are by several orders of magnitude less stable at high temperature than the hydrocarbons and benzene.

  7. Integral method for the calculation of Hawking radiation in dispersive media. I. Symmetric asymptotics. (United States)

    Robertson, Scott; Leonhardt, Ulf


    Hawking radiation has become experimentally testable thanks to the many analog systems which mimic the effects of the event horizon on wave propagation. These systems are typically dominated by dispersion and give rise to a numerically soluble and stable ordinary differential equation only if the rest-frame dispersion relation Ω^{2}(k) is a polynomial of relatively low degree. Here we present a new method for the calculation of wave scattering in a one-dimensional medium of arbitrary dispersion. It views the wave equation as an integral equation in Fourier space, which can be solved using standard and efficient numerical techniques.

  8. Highly Parallel Demagnetization Field Calculation Using the Fast Multipole Method on Tetrahedral Meshes with Continuous Sources

    CERN Document Server

    Palmesi, Pietro; Bruckner, Florian; Abert, Claas; Suess, Dieter


    The long-range magnetic field is the most time-consuming part in micromagnetic simulations. Improvements both on a numerical and computational basis can relief problems related to this bottleneck. This work presents an efficient implementation of the Fast Multipole Method [FMM] for the magnetic scalar potential as used in micromagnetics. We assume linearly magnetized tetrahedral sources, treat the near field directly and use analytical integration on the multipole expansion in the far field. This approach tackles important issues like the vectorial and continuous nature of the magnetic field. By using FMM the calculations scale linearly in time and memory.

  9. Backscattering Properties of Nonspherical Ice Particles Calculated by Geometrical-Optics-Integral-Equation Method

    Directory of Open Access Journals (Sweden)

    Masuda Kazuhiko


    Full Text Available Backscattering properties of ice crystal models (Voronoi aggregates (VA, hexagonal columns (COL, and six-branched bullet rosettes (BR6 are calculated by using geometrical-opticsintegral-equation (GOIE method. Characteristics of depolarization ratio (δ and lidar ratio (L of the crystal models are examined. δ (L values are 0.2~0.3 (4~50, 0.3~0.4 (10~25, and 0.5~0.6 (50~100 for COL, BR6, and VA, respectively, at wavelength λ=0.532 μm. It is found that small deformation of COL model could produce significant changes in δ and L.

  10. Assessment of uncertainty in full core reactor physics calculations using statistical methods

    Energy Technology Data Exchange (ETDEWEB)

    McEwan, C., E-mail: [McMaster Univ., Hamilton, Ontario (Canada)


    The best estimate method of safety analysis involves choosing a realistic set of input parameters for a proposed safety case and evaluating the uncertainty in the results. Determining the uncertainty in code outputs remains a challenge and is the subject of a benchmarking exercise proposed by the Organization for Economic Cooperation and Development. The work proposed in this paper will contribute to this benchmark by assessing the uncertainty in a depletion calculation of the final nuclide concentrations for an experiment performed in the Fukushima-2 reactor. This will be done using lattice transport code DRAGON and a tool known as DINOSAUR. (author)

  11. High-Order Homogenization Method in Diffusion Theory for Reactor Core Simulation and Design Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Farzad Rahnema


    Most modern nodal methods in use by the reactor vendors and utilities are based on the generalized equivalence theory (GET) that uses homogenized cross sections and flux discontinuity factors. These homogenized parameters, referred to as infinite medium parameters, are precomputed by performing single bundle fine-mesh calculations with zero current boundary conditions. It is known that for configurations in which the node-to-node leakage (e.g., surface current-to-flux ratio) is large the use of the infinite medium parameters could lead to large errors in the nodal solution. This would be the case for highly heterogeneous core configurations, typical of modern reactor core designs.

  12. Probability density of tunneled carrier states near heterojunctions calculated numerically by the scattering method.

    Energy Technology Data Exchange (ETDEWEB)

    Wampler, William R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Myers, Samuel M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Modine, Normand A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)


    The energy-dependent probability density of tunneled carrier states for arbitrarily specified longitudinal potential-energy profiles in planar bipolar devices is numerically computed using the scattering method. Results agree accurately with a previous treatment based on solution of the localized eigenvalue problem, where computation times are much greater. These developments enable quantitative treatment of tunneling-assisted recombination in irradiated heterojunction bipolar transistors, where band offsets may enhance the tunneling effect by orders of magnitude. The calculations also reveal the density of non-tunneled carrier states in spatially varying potentials, and thereby test the common approximation of uniform- bulk values for such densities.

  13. Highly parallel demagnetization field calculation using the fast multipole method on tetrahedral meshes with continuous sources (United States)

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


    The long-range magnetic field is the most time-consuming part in micromagnetic simulations. Computational improvements can relieve problems related to this bottleneck. This work presents an efficient implementation of the Fast Multipole Method [FMM] for the magnetic scalar potential as used in micromagnetics. The novelty lies in extending FMM to linearly magnetized tetrahedral sources making it interesting also for other areas of computational physics. We treat the near field directly and in use (exact) numerical integration on the multipole expansion in the far field. This approach tackles important issues like the vectorial and continuous nature of the magnetic field. By using FMM the calculations scale linearly in time and memory.

  14. Application de la methode des sous-groupes au calcul Monte-Carlo multigroupe (United States)

    Martin, Nicolas

    This thesis is dedicated to the development of a Monte Carlo neutron transport solver based on the subgroup (or multiband) method. In this formalism, cross sections for resonant isotopes are represented in the form of probability tables on the whole energy spectrum. This study is intended in order to test and validate this approach in lattice physics and criticality-safety applications. The probability table method seems promising since it introduces an alternative computational way between the legacy continuous-energy representation and the multigroup method. In the first case, the amount of data invoked in continuous-energy Monte Carlo calculations can be very important and tend to slow down the overall computational time. In addition, this model preserves the quality of the physical laws present in the ENDF format. Due to its cheap computational cost, the multigroup Monte Carlo way is usually at the basis of production codes in criticality-safety studies. However, the use of a multigroup representation of the cross sections implies a preliminary calculation to take into account self-shielding effects for resonant isotopes. This is generally performed by deterministic lattice codes relying on the collision probability method. Using cross-section probability tables on the whole energy range permits to directly take into account self-shielding effects and can be employed in both lattice physics and criticality-safety calculations. Several aspects have been thoroughly studied: (1) The consistent computation of probability tables with a energy grid comprising only 295 or 361 groups. The CALENDF moment approach conducted to probability tables suitable for a Monte Carlo code. (2) The combination of the probability table sampling for the energy variable with the delta-tracking rejection technique for the space variable, and its impact on the overall efficiency of the proposed Monte Carlo algorithm. (3) The derivation of a model for taking into account anisotropic

  15. RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method. (United States)

    Ishikawa, Takeshi; Kuwata, Kazuo


    The second-order Møller-Plesset perturbation theory (MP2) gradient using resolution of the identity approximation (RI-MP2 gradient) was combined with the fragment molecular orbital (FMO) method to evaluate the gradient including electron correlation for large molecules. In this study, we adopted a direct implementation of the RI-MP2 gradient, in which a characteristic feature of the FMO scheme was utilized. Test calculations with a small peptide presented a computational advantage of the RI-MP2 gradient over the canonical MP2 gradient. In addition, it was shown that the error of the RI-MP2 gradient, caused by RI approximation, was negligible. As an illustrative example, we performed gradient calculations for two biomolecules-a prion protein with GN8 and a human immunodeficiency virus type 1 (HIV1) protease with lopinavir (LPV). These calculations demonstrated that the gradient including the correlation effect could be evaluated with only about twice the computational effort of the Hartree-Fock (HF) gradient.

  16. Calculation of photoelectron spectra of molybdenum and tungsten complexes using Green's functions methods. (United States)

    Bayse, Craig A; Ortwine, Kristine N


    Green's functions calculations are presented for several complexes of molybdenum and tungsten, two metals that are similar structurally but display subtle, but significant, differences in electronic structure. Outer valence Green's functions IPs for M(CO)6, M(Me)6, MH6, [MCl4O](-), and [MO4](-) (M = Mo, W) are generally within +/-0.2 eV of available experimental photoelectron spectra. The calculations show that electrons in M-L bonding orbitals are ejected at lower energies for Mo while the detachment energy for electrons in d orbitals varies with metal and complex. For the metal carbonyls, the quasiparticle picture assumed in OVGF breaks down for the inner valence pi CO molecular orbitals due to the coupling of two-hole-one-particle charge transfer states to the one-hole states. Incorporation of the 2h1p states through a Tamm-Dancoff approximation calculation accurately represents the band due to detachment from these molecular orbitals. Though the ordering of IPs for Green's functions methods and DFT Koopmans' theorem IPs is similar for the highest IPs for most compounds considered, the breakdown of the quasiparticle picture for the metal carbonyls suggests that scaling of the latter values may result in a fortuitous or incorrect assignment of experimental VDEs.

  17. Direct Calculation of Permeability by High-Accurate Finite Difference and Numerical Integration Methods

    KAUST Repository

    Wang, Yi


    Velocity of fluid flow in underground porous media is 6~12 orders of magnitudes lower than that in pipelines. If numerical errors are not carefully controlled in this kind of simulations, high distortion of the final results may occur [1-4]. To fit the high accuracy demands of fluid flow simulations in porous media, traditional finite difference methods and numerical integration methods are discussed and corresponding high-accurate methods are developed. When applied to the direct calculation of full-tensor permeability for underground flow, the high-accurate finite difference method is confirmed to have numerical error as low as 10-5% while the high-accurate numerical integration method has numerical error around 0%. Thus, the approach combining the high-accurate finite difference and numerical integration methods is a reliable way to efficiently determine the characteristics of general full-tensor permeability such as maximum and minimum permeability components, principal direction and anisotropic ratio. Copyright © Global-Science Press 2016.


    Directory of Open Access Journals (Sweden)

    V. A. Yarovenko


    Full Text Available The purpose of the work is to develop the method for calculating the transient modes of electric ships’ propelling electric plants during maneuver. This will allow us to evaluate and improve the maneuverability of vessels with electric motion. Methodology. The solution to the problems is proposed to be carried out on the basis of mathematical modeling of maneuvering modes. The duration of transient modes in an electric power plant at electric ships’ maneuvers is commensurable with the transient operation modes of the vessel itself. Therefore, the analysis of the electric power plants’ maneuvering modes should be made in unity with all the components of the ship’s propulsion complex. Results. A specified mathematical model of transient regimes of electric ship’s propulsion complex, including thermal motors, synchronous generators, electric power converters, propulsion motors, propellers, rudder, ship’s hull is developed. The model is universal. It covers the vast majority of modern and promising electric ships with a traditional type of propulsors. It allows calculating the current values of the basic mode indicators and assessing the quality indicators of maneuvering. The model is made in relative units. Dimensionless parameters of the complex are obtained. These parameters influence the main indicators of the quality of maneuvering. The adequacy of the suggested specified mathematical model and the developed computation method based on it were confirmed. To do this, the results of mathematical modeling for a real electric ship were compared with the data obtained in the course of field experiments conducted by other researchers. Originality. The mathematical description of a generator unit, as an integral part of an indivisible ship’s propulsion complex, makes it possible to calculate the dynamic operation modes of electric power sources during electric vessels’ maneuvering. There is an opportunity to design the electric ships

  19. Method for calculating ionic and electronic defect concentrations in y-stabilised zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Poulsen, F.W. [Risoe National Lab., Materials Research Dept., Roskilde (Denmark)


    A numerical (trial and error) method for calculation of concentration of ions, vacancies and ionic and electronic defects in solids (Brouwer-type diagrams) is presented. No approximations or truncations of the set of equations describing the chemistry for the various defect regions are used. Doped zirconia and doped thoria with simultaneous presence of protonic and electronic defects are taken as examples: 7 concentrations as function of oxygen partial pressure and/or water vapour partial pressure are determined. Realistic values for the equilibrium constants for equilibration with oxygen gas and water vapour, as well as for the internal equilibrium between holes and electrons were taken from the literature. The present mathematical method is versatile - it has also been employed by the author to treat more complex systems, such as perovskite structure oxides with over- and under-stoichiometry in oxygen, cation vacancies and simultaneous presence of protons. (au) 6 refs.

  20. Development of a Monte-Carlo based method for calculating the effect of stationary fluctuations

    DEFF Research Database (Denmark)

    Pettersen, E. E.; Demazire, C.; Jareteg, K.


    This paper deals with the development of a novel method for performing Monte Carlo calculations of the effect, on the neutron flux, of stationary fluctuations in macroscopic cross-sections. The basic principle relies on the formulation of two equivalent problems in the frequency domain: one...... that corresponds to the real part of the neutron balance, and one that corresponds to the imaginary part. The two equivalent problems are in nature similar to two subcritical systems driven by external neutron sources, and can thus be treated as such in a Monte Carlo framework. The definition of these two...... part of the neutron balance plays a significant role and for driving fluctuations leading to neutron sources having the same sign in the two equivalent sub-critical problems. A semi-analytical diffusion-based solution is used to verily the implementation of the method on a test case representative...

  1. Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures. (United States)

    Beuerle, Matthias; Kussmann, Jörg; Ochsenfeld, Christian


    We present screening schemes that allow for efficient, linear-scaling short-range exchange calculations employing Gaussian basis sets for both CPU and GPU architectures. They are based on the LinK [C. Ochsenfeld et al., J. Chem. Phys. 109, 1663 (1998)] and PreLinK [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 138, 134114 (2013)] methods, but account for the decay introduced by the attenuated Coulomb operator in short-range hybrid density functionals. Furthermore, we discuss the implementation of short-range electron repulsion integrals on GPUs. The introduction of our screening methods allows for speedups of up to a factor 7.8 as compared to the underlying linear-scaling algorithm, while retaining full numerical control over the accuracy. With the increasing number of short-range hybrid functionals, our new schemes will allow for significant computational savings on CPU and GPU architectures.

  2. A Quantitative Calculation Method of Composite Spatial Direction Similarity Concerning Scale Differences

    Directory of Open Access Journals (Sweden)

    CHEN Zhanlong


    Full Text Available This article introduces a new model for direction relations between multiple spatial objects at multiple scales and a corresponding similarity assessment method. The model is an improvement of direction relation matrix, which quantitatively models direction relations on object scale, and by the idea of decomposition and means of the optimum solution of the transportation problem to solve the minimum conversion cost between multiple direction matrices, namely distance between a pair of matrices, thus quantified the difference between a pair of directions, finally obtain the similarity values between arbitrary pairs of multiple spatial objects and compare the results. Experiments on calculating similarity between objects at different scales show that the presented method is efficient, accurate, and capable of obtaining results consistent with human cognition.

  3. A finite-volume numerical method to calculate fluid forces and rotordynamic coefficients in seals (United States)

    Athavale, M. M.; Przekwas, A. J.; Hendricks, R. C.


    A numerical method to calculate rotordynamic coefficients of seals is presented. The flow in a seal is solved by using a finite-volume formulation of the full Navier-Stokes equations with appropriate turbulence models. The seal rotor is perturbed along a diameter such that the position of the rotor is a sinusoidal function of time. The resulting flow domain changes with time, and the time-dependent flow in the seal is solved using a space conserving moving grid formulation. The time-varying fluid pressure reaction forces are then linked with the rotor center displacement, velocity and acceleration to yield the rotordynamic coefficients. Results for an annular seal are presented, and compared with experimental data and other more simplified numerical methods.

  4. Using CSLD Method to Calculate COD Pollution Load of Wei River Watershed above Huaxian Section, China (United States)

    Zhu, Lei; Song, JinXi; Liu, WanQing


    Huaxian Section is the last hydrological and water quality monitoring section of Weihe River Watershed. Weihe River Watershed above Huaxian Section is taken as the research objective in this paper and COD is chosen as the water quality parameter. According to the discharge characteristics of point source pollutions and non-point source pollutions, a new method to estimate pollution loads—characteristic section load(CSLD) method is suggested and point source pollution and non-point source pollution loads of Weihe River Watershed above Huaxian Section are calculated in the rainy, normal and dry season in the year 2007. The results show that the monthly point source pollution loads of Weihe River Watershed above Huaxian Section discharge stably and the monthly non-point source pollution loads of Weihe River Watershed above Huaxian Section change greatly and the non-point source pollution load proportions of total pollution load of COD decrease in the normal, rainy and wet period in turn.

  5. DSMC calculations for the double ellipse. [direct simulation Monte Carlo method (United States)

    Moss, James N.; Price, Joseph M.; Celenligil, M. Cevdet


    The direct simulation Monte Carlo (DSMC) method involves the simultaneous computation of the trajectories of thousands of simulated molecules in simulated physical space. Rarefied flow about the double ellipse for test case 6.4.1 has been calculated with the DSMC method of Bird. The gas is assumed to be nonreacting nitrogen flowing at a 30 degree incidence with respect to the body axis, and for the surface boundary conditions, the wall is assumed to be diffuse with full thermal accommodation and at a constant wall temperature of 620 K. A parametric study is presented that considers the effect of variations of computational domain, gas model, cell size, and freestream density on surface quantities.

  6. [Calculating the stark broadening of welding arc spectra by Fourier transform method]. (United States)

    Pan, Cheng-Gang; Hua, Xue-Ming; Zhang, Wang; Li, Fang; Xiao, Xiao


    It's the most effective and accurate method to calculate the electronic density of plasma by using the Stark width of the plasma spectrum. However, it's difficult to separate Stark width from the composite spectrum linear produced by several mechanisms. In the present paper, Fourier transform was used to separate the Lorentz linear from the spectrum observed, thus to get the accurate Stark width. And we calculated the distribution of the TIG welding arc plasma. This method does not need to measure arc temperature accurately, to measure the width of the plasma spectrum broadened by instrument, and has the function to reject the noise data. The results show that, on the axis, the electron density of TIG welding arc decreases with the distance from tungsten increasing, and changes from 1.21 X 10(17) cm(-3) to 1.58 x 10(17) cm(-3); in the radial, the electron density decreases with the distance from axis increasing, and near the tungsten zone the biggest electronic density is off axis.

  7. Calculation of Credit Valuation Adjustment Based on Least Square Monte Carlo Methods

    Directory of Open Access Journals (Sweden)

    Qian Liu


    Full Text Available Counterparty credit risk has become one of the highest-profile risks facing participants in the financial markets. Despite this, relatively little is known about how counterparty credit risk is actually priced mathematically. We examine this issue using interest rate swaps. This largely traded financial product allows us to well identify the risk profiles of both institutions and their counterparties. Concretely, Hull-White model for rate and mean-reverting model for default intensity have proven to be in correspondence with the reality and to be well suited for financial institutions. Besides, we find that least square Monte Carlo method is quite efficient in the calculation of credit valuation adjustment (CVA, for short as it avoids the redundant step to generate inner scenarios. As a result, it accelerates the convergence speed of the CVA estimators. In the second part, we propose a new method to calculate bilateral CVA to avoid double counting in the existing bibliographies, where several copula functions are adopted to describe the dependence of two first to default times.

  8. Calculation of the piezoelectric and flexoelectric effects in nanowires using a decoupled finite element analysis method

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Zhiqiang [School of Power and Mechanical Engineering, Wuhan University, Wuhan (China); Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Geng, Dalong; Wang, Xudong, E-mail: [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States)


    A simple and effective decoupled finite element analysis method was developed for simulating both the piezoelectric and flexoelectric effects of zinc oxide (ZnO) and barium titanate (BTO) nanowires (NWs). The piezoelectric potential distribution on a ZnO NW was calculated under three deformation conditions (cantilever, three-point, and four-point bending) and compared to the conventional fully coupled method. The discrepancies of the electric potential maximums from these two methods were found very small, validating the accuracy and effectiveness of the decoupled method. Both ZnO and BTO NWs yielded very similar potential distributions. Comparing the potential distributions induced by the piezoelectric and flexoelectric effects, we identified that the middle segment of a four-point bending NW beam is the ideal place for measuring the flexoelectric coefficient, because the uniform parallel plate capacitor-like potential distribution in this region is exclusively induced by the flexoelectric effect. This decoupled method could provide a valuable guideline for experimental measurements of the piezoelectric effects and flexoelectric effects in the nanometer scale.

  9. A spatial method to calculate small-scale fisheries effort in data poor scenarios (United States)

    Johnson, Andrew Frederick; Moreno-Báez, Marcia; Giron-Nava, Alfredo; Corominas, Julia; Erisman, Brad; Ezcurra, Exequiel; Aburto-Oropeza, Octavio


    To gauge the collateral impacts of fishing we must know where fishing boats operate and how much they fish. Although small-scale fisheries land approximately the same amount of fish for human consumption as industrial fleets globally, methods of estimating their fishing effort are comparatively poor. We present an accessible, spatial method of calculating the effort of small-scale fisheries based on two simple measures that are available, or at least easily estimated, in even the most data-poor fisheries: the number of boats and the local coastal human population. We illustrate the method using a small-scale fisheries case study from the Gulf of California, Mexico, and show that our measure of Predicted Fishing Effort (PFE), measured as the number of boats operating in a given area per day adjusted by the number of people in local coastal populations, can accurately predict fisheries landings in the Gulf. Comparing our values of PFE to commercial fishery landings throughout the Gulf also indicates that the current number of small-scale fishing boats in the Gulf is approximately double what is required to land theoretical maximum fish biomass. Our method is fishery-type independent and can be used to quantitatively evaluate the efficacy of growth in small-scale fisheries. This new method provides an important first step towards estimating the fishing effort of small-scale fleets globally. PMID:28406918

  10. Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane. (United States)

    Mielke, Steven L; Truhlar, Donald G


    We present an improved version of our "path-by-path" enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P(-6)) to O(P(-12)), where P is the number of path discretization points. We also present two extensions of our importance sampling and stratified sampling schemes for calculating vibrational-rotational partition functions by the FPI method. The first is the use of importance functions for dihedral angles between sets of generalized Jacobi coordinate vectors. The second is an extension of our stratification scheme to allow some strata to be defined based only on coordinate information while other strata are defined based on both the geometry and the energy of the centroid of the Feynman path. These enhanced methods are applied to calculate converged partition functions by FPI methods, and these results are compared to ones obtained earlier by vibrational configuration interaction (VCI) calculations, both calculations being for the Jordan-Gilbert potential energy surface. The earlier VCI calculations are found to agree well (within ∼1.5%) with the new benchmarks. The FPI partition functions presented here are estimated to be converged to within a 2σ statistical uncertainty of between 0.04% and 0.07% for the given potential energy surface for temperatures in the range 300-3000 K and are the most accurately converged partition functions for a given potential energy surface for any molecule with five or more atoms. We also tabulate free energies, enthalpies, entropies, and heat capacities.

  11. Association of aescin with β- and γ-cyclodextrins studied by DFT calculations and spectroscopic methods

    Directory of Open Access Journals (Sweden)

    Ana I. Ramos


    Full Text Available Background: Aescin, a natural mixture of saponins occurring in Aesculus hippocastanum, exhibits important flebotonic properties, being used in the treatment of chronic venous insufficiency in legs. The inclusion of aescin into cyclodextrins (CDs is a technical solution for its incorporation into the textile of stockings, but details of the physicochemistry of these host–guest systems are lacking. This work investigates the inclusion of aescin into the cavities of two native cyclodextrins, β-CD and γ-CD.Results: The continuous variation method applied to aqueous-phase 1H nuclear magnetic resonance (1H NMR has demonstrated that the preferred CD/aescin inclusion stoichiometries are 2:1 with β-CD and 1:1 with γ-CD. The affinity constant calculated for γ-CD·aescin was 894 M−1, while for 2β-CD·aescin it was estimated to be 715 M−1. Density functional theory (DFT calculations on the interaction of aescin Ib with CDs show that an inclusion can indeed occur and it is further demonstrated that the wider cavity of γ-CD is more adequate to accommodate this large guest. ROESY spectroscopy is consistent with the formation of a complex in which the triterpenic moiety of aescin is included into the cavity of γ-CD. The higher stability of this geometry was confirmed by DFT. Furthermore, DFT calculations were applied to determine the chemical shifts of the protons H3 and H5 of the CDs in the optimised structures of the inclusion complexes. The calculated values are very similar to the experimental data, validating the approach made in this study by NMR.Conclusion: The combination of experimental data from aqueous-state NMR measurements and theoretical calculations has demonstrated that γ-CD is the most suitable host for aescin, although the inclusion also occurs with β-CD. The geometry of the γ-CD·aescin complex is characterised by the inclusion of the triterpene segment of aescin into the host cavity.

  12. Foundations of Financial Accounting Organization and Cost Calculation using Activity-Based Costing Method in Romanian Textile Industry

    Directory of Open Access Journals (Sweden)

    Sorinel Capusneanu


    Full Text Available The purpose of first part of this article consists in attempting to establish the management accounting and cost calculation basis of the ABC method in Romania. After general characterization of the ABC method and origin establishment of the ABC method the premises analysis are treated which are the basis of management accounting and cost calculation through ABC method in Romania. There are established the role and implications of the processes, activities and cost objects on management accounting and cost calculation, in the attempt to classify the expenses which accomplish the production cost, accordingly to ABC method.

  13. Foundations of Financial Accounting Organization and Cost Calculation using Activity-Based Costing Method in Romanian Textile Industry

    Directory of Open Access Journals (Sweden)

    Sorinel Capusneanu


    Full Text Available The purpose of first part of this article consists in attempting to establish the management accounting and cost calculation basis of the ABC method in Romania. After general characterization of the ABC method and origin establishment of the ABC method the premises analysis are treated which are the basis of management accounting and cost calculation through ABC method in Romania. There are established the role and implications of the processes, activities and cost objects on management accounting and cost calculation, in the attempt to classify the expenses which accomplish the production cost, accordingly to ABC method.

  14. Calculation Method for Electromagnetic Parameters of Single Rod Grounding Elect- rode at Flowing of Alternating Current of Mains Frequency

    Directory of Open Access Journals (Sweden)

    D. A. Gerasimovich


    Full Text Available The paper proposes a calculation method for electromagnetic parameters of single continuously long rod grounding electrode of tubular section at flowing of alternating current of mains frequency into the ground. The method is based on the Maxwell equations. The paper gives a distribution calculation of vertical and radial components of current density using finite differences.

  15. Modified Matrix Method for Calculating Steady-State Span Loading on Flexible Wings in Subsonic Flight (United States)

    Gainer, Patrick A.; Aiken, William S., Jr.


    A method is presented for shortening the computations required to determine the steady-state span loading on flexible wings in subsonic flight. The method makes use of tables of downwash factors to find the necessary aerodynamic-influence coefficients for the application of lifting-line theory. Explicit matrix equations of equilibrium are converted into a matrix power series with a finite number of terms by utilizing certain characteristic properties of matrices. The number of terms in the series is determined by a trial-and-error process dependent upon the required accuracy of the solution. Spanwise distributions of angle of attack, airload, shear, bending moment, and pitching moment are readily obtained as functions of qm(sub R) where q denotes the dynamic pressure and mR denotes the lift-curve slope of a rigid wing. This method is intended primarily to make it practical to solve steady-state aeroelastic problems on the ordinary manually operated desk calculators, but the method is also readily adaptable to automatic computing equipment.

  16. Appraising current methods for preclinical calculation of burn size - A pre-hospital perspective. (United States)

    Thom, David


    Calculation of the percentage of total body surface area burnt is a vital tool in the assessment and management of patients sustaining burns. Guiding both treatment and management protocols. Currently there is debate as to which method of estimation is the most appropriate for pre-hospital use. A literature review was undertaken to appraise current literature and determine the most appropriate methods for the pre-hospital setting. The review utilised MEDLINE and structured hand searching of Science Direct, OpenAthens, COCHRANE and Google Scholar. Fourteen studies were identified for review comparing various methods. The palm including digits was identified to represent 0.8% of total body surface area with the palm excluding digits representing 0.5%. Wallace's Rule of Nines was found to be an appropriate method of estimation. Variation in accuracy is accountable to expertise, experience and patients body type however current technology and smartphone applications are attempting to counter this. Palm including digits measurements multiplied by 0.8 is suitable for assessing minor (<10%) burns however for larger burns Wallace's Rule of Nines is advocated. Further development of technology suggests computerised applications will become more commonplace. Crown Copyright © 2016. Published by Elsevier Ltd. All rights reserved.

  17. A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan; Wang, Lin-Wang


    We present a new linear scaling ab initio total energy electronic structure calculation method based on the divide-and-conquer strategy. This method is simple to implement, easily to parallelize, and produces very accurate results when compared with the direct ab initio method. The method has been tested using up to 8,000 processors, and has been used to calculate nanosystems up to 15,000 atoms.

  18. Qualification of a Method to Calculate the Irrecoverable Pressure Loss in High Reynolds Number Piping Systems

    Energy Technology Data Exchange (ETDEWEB)

    Sigg, K. C.; Coffield, R. D.


    High Reynolds number test data has recently been reported for both single and multiple piping elbow design configurations at earlier ASME Fluid Engineering Division conferences. The data of these studies ranged up to a Reynolds number of 42 x 10[sup]6 which is significantly greater than that used to establish design correlations before the data was available. Many of the accepted design correlations, based on the lower Reynolds number data, date back as much as fifty years. The new data shows that these earlier correlations are extremely conservative for high Reynolds number applications. Based on the recent high Reynolds number information a new recommended method has been developed for calculating irrecoverable pressure loses in piping systems for design considerations such as establishing pump sizing requirements. This paper describes the recommended design approach and additional testing that has been performed as part of the qualification of the method. This qualification testing determined the irrecoverable pressure loss of a piping configuration that would typify a limiting piping section in a complicated piping network, i.e., multiple, tightly coupled, out-of-plane elbows in series under high Reynolds number flow conditions. The overall pressure loss measurements were then compared to predictions, which used the new methodology to assure that conservative estimates for the pressure loss (of the type used for pump sizing) were obtained. The recommended design methodology, the qualification testing and the comparison between the predictions and the test data are presented. A major conclusion of this study is that the recommended method for calculating irrecoverable pressure loss in piping systems is conservative yet significantly lower than predicted by early design correlations that were based on the extrapolation of low Reynolds number test data.

  19. Manual method for dose calculation in gynecologic brachytherapy; Metodo manual para o calculo de doses em braquiterapia ginecologica

    Energy Technology Data Exchange (ETDEWEB)

    Vianello, Elizabeth A.; Almeida, Carlos E. de [Instituto Nacional do Cancer, Rio de Janeiro, RJ (Brazil); Biaggio, Maria F. de [Universidade do Estado, Rio de Janeiro, RJ (Brazil)


    This paper describes a manual method for dose calculation in brachytherapy of gynecological tumors, which allows the calculation of the doses at any plane or point of clinical interest. This method uses basic principles of vectorial algebra and the simulating orthogonal films taken from the patient with the applicators and dummy sources in place. The results obtained with method were compared with the values calculated with the values calculated with the treatment planning system model Theraplan and the agreement was better than 5% in most cases. The critical points associated with the final accuracy of the proposed method is related to the quality of the image and the appropriate selection of the magnification factors. This method is strongly recommended to the radiation oncology centers where are no treatment planning systems available and the dose calculations are manually done. (author) 10 refs., 5 figs.

  20. Methods, software and datasets to verify DVH calculations against analytical values: Twenty years late(r)

    Energy Technology Data Exchange (ETDEWEB)

    Nelms, Benjamin [Canis Lupus LLC, Merrimac, Wisconsin 53561 (United States); Stambaugh, Cassandra [Department of Physics, University of South Florida, Tampa, Florida 33612 (United States); Hunt, Dylan; Tonner, Brian; Zhang, Geoffrey; Feygelman, Vladimir, E-mail: [Department of Radiation Oncology, Moffitt Cancer Center, Tampa, Florida 33612 (United States)


    Purpose: The authors designed data, methods, and metrics that can serve as a standard, independent of any software package, to evaluate dose-volume histogram (DVH) calculation accuracy and detect limitations. The authors use simple geometrical objects at different orientations combined with dose grids of varying spatial resolution with linear 1D dose gradients; when combined, ground truth DVH curves can be calculated analytically in closed form to serve as the absolute standards. Methods: DICOM RT structure sets containing a small sphere, cylinder, and cone were created programmatically with axial plane spacing varying from 0.2 to 3 mm. Cylinders and cones were modeled in two different orientations with respect to the IEC 1217 Y axis. The contours were designed to stringently but methodically test voxelation methods required for DVH. Synthetic RT dose files were generated with 1D linear dose gradient and with grid resolution varying from 0.4 to 3 mm. Two commercial DVH algorithms—PINNACLE (Philips Radiation Oncology Systems) and PlanIQ (Sun Nuclear Corp.)—were tested against analytical values using custom, noncommercial analysis software. In Test 1, axial contour spacing was constant at 0.2 mm while dose grid resolution varied. In Tests 2 and 3, the dose grid resolution was matched to varying subsampled axial contours with spacing of 1, 2, and 3 mm, and difference analysis and metrics were employed: (1) histograms of the accuracy of various DVH parameters (total volume, D{sub max}, D{sub min}, and doses to % volume: D99, D95, D5, D1, D0.03 cm{sup 3}) and (2) volume errors extracted along the DVH curves were generated and summarized in tabular and graphical forms. Results: In Test 1, PINNACLE produced 52 deviations (15%) while PlanIQ produced 5 (1.5%). In Test 2, PINNACLE and PlanIQ differed from analytical by >3% in 93 (36%) and 18 (7%) times, respectively. Excluding D{sub min} and D{sub max} as least clinically relevant would result in 32 (15%) vs 5 (2

  1. Absorbed dose calculations using mesh-based human phantoms and Monte Carlo methods

    Energy Technology Data Exchange (ETDEWEB)

    Kramer, Richard [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil)


    Full text. Health risks attributable to ionizing radiation are considered to be a function of the absorbed dose to radiosensitive organs and tissues of the human body. However, as human tissue cannot express itself in terms of absorbed dose, exposure models have to be used to determine the distribution of absorbed dose throughout the human body. An exposure model, be it physical or virtual, consists of a representation of the human body, called phantom, plus a method for transporting ionizing radiation through the phantom and measuring or calculating the absorbed dose to organ and tissues of interest. Female Adult meSH (FASH) and the Male Adult meSH (MASH) virtual phantoms have been developed at the University of Pernambuco in Recife/Brazil based on polygon mesh surfaces using open source software tools. Representing standing adults, FASH and MASH have organ and tissue masses, body height and mass adjusted to the anatomical data published by the International Commission on Radiological Protection for the reference male and female adult. For the purposes of absorbed dose calculations the phantoms have been coupled to the EGSnrc Monte Carlo code, which transports photons, electrons and positrons through arbitrary media. This presentation reports on the development of the FASH and the MASH phantoms and will show dosimetric applications for X-ray diagnosis and for prostate brachytherapy. (author)

  2. Possible reaction pathways of the lincomycin molecule according to the DFT calculation method

    Directory of Open Access Journals (Sweden)

    Eren Bahar


    Full Text Available Human-used antibiotics are eliminated from the body with little or no transformation at all. Traces of eliminated antibiotics enter the receiving environment directly since they cannot be treated in prevalent wastewater treatment facilities. Thus, wastewaters containing traces of antibiotics have to be treated accordingly. Lincomycin is subsequently isolated from Streptomyces lincolnensis. Lincomycin and its derivatives are antibiotics exhibiting biological activity against Gram-positive bacteria, and are natural antibiotics in the environment as pollutants. This study aims to predict the degradation mechanism of lincomycin molecule in the gaseous phase and aqueous media. Probable reaction path of lincomycin molecule with OH radicals was analyzed. Optimized geometry was calculated via Gauss View 5. Subsequently, the lowest energy status was determined through geometric optimization via Gaussian 09 program. Aiming to determine the intermediates in photocatalytic degradation mechanism of lincomycin, geometric optimization of the molecule was realized through DFT method. Activation energy for the probable reaction path was calculated, and their most stable state from the thermodynamic perspective determined for the gaseous phase and aqueous media. Impact of water solvent was investigated using the conductor-like screening solvation model (COSMO. The predicted mechanism was confirmed by comparison with experimental results on simple structures reported in literature.


    Directory of Open Access Journals (Sweden)

    Raúl Alfonso Rodríguez


    Full Text Available This paper develops a method for the recovery of shaft of centrifugal pumps worn area packings. The procedure was applied to the recovery pump aluminum sulfate used in the process of demineralization of water in ¨Carlos M. de Céspedes¨ Thermoelectric Plant of Cienfuegos. This equipment was damaged due to wear on the product shaft more than two decades of operation. To this end a new scheme for the Analysis of shaft packings considered as additional elastic supports is used. Using this scheme the reaction on shaft packing is calculated. Processing the results of the literature for soft packings equation correlation between the coefficient of kinetic friction and the shaft, which enabled calculation of the moment of friction, find the minimum pressure between the sleeve and the shaft so it does not slide was obtained. Dimensions and material of the sleeve is first found the maximum pressure setting selected and verified that it can be carried by the cap. Reduced resistance for the placement of sleeve and found to be burdened evaluated shaft.

  4. A practical method to calculate the R1 index of waste-to-energy facilities. (United States)

    Viganò, Federico


    According to Directive 98/2008/EC, the operation carried out by an incinerator of Municipal Solid Waste (MSW) is classified either as energy recovery (R1) or as disposal (D10) depending on the result achieved by the application of the R1 formula. In 2011 the DG Environment of the European Commission (EC) issued some non-binding guidelines on the interpretation of such a formula that clarified many aspects related to its application. A point not fully clarified by the EC guidelines is the determination of the energy contained in the treated waste (E W ). For this term of the formula, reference is made to the indirect method for the calculation of boiler thermal efficiency, as defined by the norm EN 12952-15. However, the application of such a norm to an entire year of operation of a Waste-to-Energy (WtE) boiler is not immediate. Therefore, a practical method for the calculation of the E W term has been developed in the framework of a collaboration between the MatER Study Centre and the Lombardy Region (Italy). The method is based on: (i) the identification of the most reliable data available from the Distributed Control System (DCS) of the plant; (ii) the definition of a control volume around the boiler(s) also based on the availability of data; (iii) the closure of the mass balance for such a control volume; (iv) the energy balance of the same control volume that gives, thus, the E W term of the R1 formula. The method has been applied in 2015-2016 to nine plants, generating a number of interesting data reported and discussed in this work, such as R1 index values, Lower Heating Values (LHV) of the treated wastes, main sources of energy losses in WtE boilers, etc. For one case study, discussed in detail in this work, the law of propagation of uncertainties has been applied according to the ISO/IEC Guide 98-3, leading to the assessment of the accuracy of the method, which resulted in ±2.4% with a confidence level of circa 95%. Copyright © 2017 Elsevier Ltd. All

  5. Cooling load calculation by the radiant time series method - effect of solar radiation models

    Energy Technology Data Exchange (ETDEWEB)

    Costa, Alexandre M.S. [Universidade Estadual de Maringa (UEM), PR (Brazil)], E-mail:


    In this work was analyzed numerically the effect of three different models for solar radiation on the cooling load calculated by the radiant time series' method. The solar radiation models implemented were clear sky, isotropic sky and anisotropic sky. The radiant time series' method (RTS) was proposed by ASHRAE (2001) for replacing the classical methods of cooling load calculation, such as TETD/TA. The method is based on computing the effect of space thermal energy storage on the instantaneous cooling load. The computing is carried out by splitting the heat gain components in convective and radiant parts. Following the radiant part is transformed using time series, which coefficients are a function of the construction type and heat gain (solar or non-solar). The transformed result is added to the convective part, giving the instantaneous cooling load. The method was applied for investigate the influence for an example room. The location used was - 23 degree S and 51 degree W and the day was 21 of January, a typical summer day in the southern hemisphere. The room was composed of two vertical walls with windows exposed to outdoors with azimuth angles equals to west and east directions. The output of the different models of solar radiation for the two walls in terms of direct and diffuse components as well heat gains were investigated. It was verified that the clear sky exhibited the less conservative (higher values) for the direct component of solar radiation, with the opposite trend for the diffuse component. For the heat gain, the clear sky gives the higher values, three times higher for the peek hours than the other models. Both isotropic and anisotropic models predicted similar magnitude for the heat gain. The same behavior was also verified for the cooling load. The effect of room thermal inertia was decreasing the cooling load during the peak hours. On the other hand the higher thermal inertia values are the greater for the non peak hours. The effect

  6. Efficient Method for Calculating the Composite Stiffness of Parabolic Leaf Springs with Variable Stiffness for Vehicle Rear Suspension

    Directory of Open Access Journals (Sweden)

    Wen-ku Shi


    Full Text Available The composite stiffness of parabolic leaf springs with variable stiffness is difficult to calculate using traditional integral equations. Numerical integration or FEA may be used but will require computer-aided software and long calculation times. An efficient method for calculating the composite stiffness of parabolic leaf springs with variable stiffness is developed and evaluated to reduce the complexity of calculation and shorten the calculation time. A simplified model for double-leaf springs with variable stiffness is built, and a composite stiffness calculation method for the model is derived using displacement superposition and material deformation continuity. The proposed method can be applied on triple-leaf and multileaf springs. The accuracy of the calculation method is verified by the rig test and FEA analysis. Finally, several parameters that should be considered during the design process of springs are discussed. The rig test and FEA analytical results indicate that the calculated results are acceptable. The proposed method can provide guidance for the design and production of parabolic leaf springs with variable stiffness. The composite stiffness of the leaf spring can be calculated quickly and accurately when the basic parameters of the leaf spring are known.

  7. Development of In-plane Thermal Conductivity Calculation Methods in Thin Films

    Directory of Open Access Journals (Sweden)

    A. A. Barinov


    Full Text Available The future nanoelectronics development involves using the smaller- -and-smaller-sized circuit components based on the micro- and nanostructures. This causes a growth of the specific heat flows up to 100 W/cm2. Since performance of electronic devices is strongly dependent on the temperature there is a challenge to create the heat transfer models, which take into account the size effect and ensure a reliable estimate of the thermal conductivity. This is one of the crucial tasks for development of new generations of integrated circuits.The paper studies heat transfer processes using the silicon thin films as an example. Thermal conductivity calculations are performed taking into account the influence of the classical size effect in the context of the Sondheimer model based on the solution of the Boltzmann transport equation.The paper, for the first time, presents and considers the influence of various factors on the thermal conductivity of thin films, namely temperature, film thickness, polarization of the phonon waves (transverse and longitudinal, velocity and relaxation time versus frequency for the phonons of different wave types.Based on the analysis, three models with different accuracy are created to estimate the influence of detailing processes under consideration on the thermal conductivity in a wide range of temperatures (from 10 K to 450 К and film thickness (from 10 nm to 100 µm.So in the model I for the first time in calculating thermal conductivity of thin films we properly and circumstantially take into account the dependence of the velocity and the relaxation time of phonons on the frequency and polarization. The obtained values are in a good agreement with available experimental data and theoretical models of other authors. In the following models we use few average methods for relaxation times and velocities, which leads to significant reduction in calculating accuracy up to the values exceeding 100%.Therefore, when calculating

  8. The effect of walking speed on local dynamic stability is sensitive to calculation methods

    DEFF Research Database (Denmark)

    Stenum, Jan; Bruijn, Sjoerd M; Jensen, Bente Rona


    % and 140% of preferred walking speed) for 3min each, while upper body accelerations in three directions were sampled. From these time-series, λS was calculated by three different methods using: (a) a fixed time interval and expressed as logarithmic divergence per stride-time (λS-a), (b) a fixed number...... of strides and expressed as logarithmic divergence per time (λS-b) and (c) a fixed number of strides and expressed as logarithmic divergence per stride-time (λS-c). Mean preferred walking speed was 1.16±0.09m/s. There was only a minor effect of walking speed on λS-a. λS-b increased with increasing walking...

  9. Analysis of Simple Creep Stress Calculation Methods for Creep Life Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Seo, Jun Min; Lee, Han Sang; Kim, Yun Jae [Korea Univ., Daejeon (Korea, Republic of)


    Creep analysis takes much more time than elastic or elastic-plastic analysis. In this study, we conducted elastic and elastic-plastic analysis and compared the results with creep analysis results. In the elastic analysis, we used primary stress, which can be classified by the Mα-tangent method and stress intensities recommended in the ASME code. In the elastic-plastic analysis, we calculated the parameters recommended in the R5 code. For the FE models, a bending load, uniaxial load, and biaxial load were applied to the cross shaped welded plate, and a bending load and internal pressure were applied to the elbow pipe. To investigate the element size sensitivity, we conducted FE analysis for various element sizes for the cases where bending load was applied to the cross shaped welded plate. There was no significant difference between the creep.

  10. Perturbation method for calculating impurity binding energy in an inhomogeneous cylindrical quantum dot with dielectric mismatch (United States)

    Sil, Nilanjan; Daripa, Nibedita; Kapoor, Achint; Dey, Sanjay Kumar


    In the present paper, we have studied the binding energy of the shallow donor hydrogenic impurity, which is confined in an inhomogeneous cylindrical quantum dot (CQD) of GaAs-AlxGa_{1-x}As. Perturbation method is used to calculate the binding energy within the framework of effective mass approximation and taking into account the effect of dielectric mismatch between the dot and the barrier material. The ground-state binding energy of the donor is computed as a function of dot size for finite confinement. The result shows that the ground-state binding energy decreases with the increase in dot size. The result is compared with infinite dielectric mismatch as a limiting case. The binding energy of the hydrogenic impurity is maximum for an on-axis donor impurity.

  11. The correlated-k method for radiation calculations in nonhomogeneous atmospheres (United States)

    Goody, Richard; West, Robert; Chen, Luke; Crisp, David


    The accuracy of the correlated-k method, which is a technique for radiation calculations with spectrally averaged data in nonhomogeneous atmospheres, is investigated. Comparisons are made for scattering and absorbing atmospheres containing CO2, H2O, and O3, and it is concluded that: (1) the errors in correlated-k are generally of order of magnitude 1 percent, (2) much larger errors occur only when a radiative quantity is very much smaller than its average value, (3) errors do not depend systematically on the gas molecule, the distributions of gases and aerosols, or on the aerosol optical properties, and (4) errors do not systematically increase with the order of differencing. It is shown that the multiplication property for transmission by overlapping bands can be incorporated into correlated-k, that temperature effects can be interpolated on a coarse grid, and that 10 quadrature points are often sufficient to average over complex spectral intervals containing thousands of lines.

  12. Effects of CT based Voxel Phantoms on Dose Distribution Calculated with Monte Carlo Method (United States)

    Chen, Chaobin; Huang, Qunying; Wu, Yican


    A few CT-based voxel phantoms were produced to investigate the sensitivity of Monte Carlo simulations of x-ray beam and electron beam to the proportions of elements and the mass densities of the materials used to express the patient's anatomical structure. The human body can be well outlined by air, lung, adipose, muscle, soft bone and hard bone to calculate the dose distribution with Monte Carlo method. The effects of the calibration curves established by using various CT scanners are not clinically significant based on our investigation. The deviation from the values of cumulative dose volume histogram derived from CT-based voxel phantoms is less than 1% for the given target.

  13. The nucleonic matter LOCV calculations in a periodic box versus the FHNC method

    Energy Technology Data Exchange (ETDEWEB)

    Modarres, M., E-mail:; Tafrihi, A.


    The lowest order constrained variational (LOCV) method is reformulated for a fixed number of nucleons in a period box (PBLOCV) with the inter-nucleon interactions such as the Bethe homework potential, v{sub B}, and the scalar (v{sub 4}) part of the Argonne interaction (Av{sub 8}{sup ′}){sub c(4)}. The two-body cluster approximation is used in the (PB)LOCV formalism to obtain the energy per particle subjected to the normalization constraint for an infinite (a finite) number of nucleons. It is shown that our (PB)LOCV results are reasonably consistent with those of Fantoni and Schmidt (Periodic-Box) Fermi HyperNetted Chain ((PB)FHNC) calculations. In addition, unlike the thermodynamic limit, it is found that the normalization constraint in the periodic box is not exactly satisfied. However, it is realized that, by increasing the number of particles, the value of normalization constraint in the periodic box improves. Therefore, the two-body cluster approximation in the PBLOCV method becomes more reliable in the larger periodic boxes than the smaller ones. On the other hand, the PBLOCV energy per particle approaches the corresponding LOCV prediction for the large number of particles. The anisotropic behavior of the PB two-body distribution function, which is one of the main point of this report, is discussed. Finally, it is found that the PBLOCV results, i.e. the total (two-body cluster) energy and the normalization constraint, similar to the PBFHNC calculations depend on the number of particles in the periodic box and this dependence principally becomes negligible for the large number of particles.

  14. Stiffeners in variational-difference method for calculating shells with complex geometry

    Directory of Open Access Journals (Sweden)

    Ivanov Vyacheslav Nikolaevich


    Full Text Available We have already considered an introduction of reinforcements in the variational-difference method (VDM of shells analysis with complex shape. At the moment only ribbed shells of revolution and shallow shells can be calculated with the help of developed analytical and finite-difference methods. Ribbed shells of arbitrary shape can be calculated only using the finite element method (FEM. However there are problems, when using FEM, which are absent in finite- and variational-difference methods: rigid body motion; conforming trial functions; parameterization of a surface; independent stress strain state. In this regard stiffeners are entered in VDM. VDM is based on the Lagrange principle - the principle of minimum total potential energy. Stress-strain state of ribs is described by the Kirchhoff-Clebsch theory of curvilinear bars: tension, bending and torsion of ribs are taken into account. Stress-strain state of shells is described by the Kirchhoff-Love theory of thin elastic shells. A position of points of the middle surface is defined by curvilinear orthogonal coordinates α, β. Curved ribs are situated along coordinate lines. Strain energy of ribs is added into the strain energy to account for ribs. A matrix form of strain energy of ribs is formed similar to a matrix form of the strain energy of the shell. A matrix of geometrical characteristics of a rib is formed from components of matrices of geometric characteristics of a shell. A matrix of mechanical characteristics of a rib contains rib’s eccentricity and geometrical characteristics of a rib’s section. Derivatives of displacements in the strain vector are replaced with finite-difference relations after the middle surface of a shell gets covered with a grid (grid lines coincide with the coordinate lines of principal curvatures. By this case the total potential energy functional becomes a function of strain nodal displacements. Partial derivatives of unknown nodal displacements are

  15. A simplified proximal isovelocity surface area method for mitral valve area calculation in mitral stenosis: not requiring angle correction and calculator

    Directory of Open Access Journals (Sweden)

    Omer Yiginer


    Full Text Available Aim To simplify proximal isovelocity surface area (PISA method for mitral valve area (MVA calculation that does not necessitate the usage of a calculator and angle correction, and to compare values estimated using this novel method with the values obtained by the conventional PISA, planimetry and pressure half-time (PHT methods.Methods We evaluated patients with a wide range of mitral stenosis (MS severity. The MVA was measured by the methods of PHT (MVA PHT, planimetry (MVApl, conventional PISA (MVAC-PISA and the novel method of simple PISA (MVAS-PISA. Application of simple PISA was performed subsequently by division of the peak mitral inflow velocity by four; measurement of the radius by adjusting the aliasing velocity to this value; square of the radius gives the MVAS-PISA. Results Twenty patients were enrolled in the study. Peak and mean pressure gradients of patients were 20 ± 6 mmHg and 10±4 mmHg,respectively. The average values of MVApl, MVAPHT, MVAC-PISA, and MVA S-PISA were 1,54±0,41, 1,65±0,40, 1,58±0,42, 1,57 ± 0,44 cm2, respectively. MVAS-PISA had a strong correlation with the MVAC-PISA, MVApl and MVAPHT . Furthermore, there was no signi- ficant difference between simple PISA and the other methods. The agreement between planimetry and simple PISA methods for detecting severe mitral stenosis (MVA<1.5 cm2 determined by ROC analysis was very good with a sensitivity and specificity of 100 % and 92%, respectively. Conclusion Simple PISA is a user friendly method which does not take time and gives simple and correct results. If the diagnostic power of the technique is proven by more comprehensive studies, it can supersede the conventional PISA method.

  16. Projection methods for the calculation of incompressible or dilatable flows; Methodes de projection pour le calcul d'ecoulements incompressibles ou dilatables

    Energy Technology Data Exchange (ETDEWEB)

    Jobelin, M


    This thesis treats of time resolution methods for the Navier-Stokes equations. Based on the well-known projection method of Chorin and Temam, an original pressure correction method, named 'projection-penalty' is developed. Its specificity concerns the addition of a penalty term in the prediction step, which constrains the predicted velocity to fit with the mass balance. The precision improvements added by this method are demonstrated by some analysis results and by some numerical experiments of incompressible or dilatable flows. Finally, the potentialities offered by the use of the joint finite elements method in this type of fractionary step scheme is studied. Two applications are presented, one for local refinement purpose, the other for the resolution of a multi-physics problem. (J.S.)

  17. The analytic coarse-mesh finite-difference method for multigroup and multidimensional diffusion calculations

    Energy Technology Data Exchange (ETDEWEB)

    Aragones, J.M.; Ahnert, C.; Garcia-Herranz, N. [Madrid Universidad Politecnica, Dept. of Nuclear Engineering (Spain)


    In this work we develop and demonstrate the Analytic Coarse-Mesh Finite-Difference (ACMFD) method for multigroup, with any number of groups, and multidimensional diffusion calculations of steady-state and kinetics and external source problems. The first step in this method is to reduce the coupled system of the G multigroup diffusion equations, inside any homogenized region (or node) of any size, to the G independent modal equations in the real or complex Eigen-space of the G*G multigroup matrix. The mathematical and numerical analysis of this step is discussed for several reactor media and number of groups. As second step, we discuss the analytical solutions in the general (complex) modal Eigen-space for 1-dimensional plane geometry, deriving the generalized Chao's relation among the surface fluxes and the net currents, at a given interface, and the node average fluxes, essential in the ACMFD method. We also introduce here the treatment of heterogeneous nodes, through modal interface flux discontinuity factors, and show the analytical and numerical application to core-reflector problems, for a single infinite reflector and for reflectors with two layers of different materials. Then, we address the general multidimensional case, with both rectangular X-Y-Z and triangular-Z geometries considered, showing the equivalency of the methods of transverse integration and incomplete expansion of the multidimensional fluxes, in the real or complex modal Eigen-space of the multigroup matrix. A non-linear iteration scheme is implemented to solve the multigroup multidimensional nodal problem, which has shown a fast and robust convergence in proof-of-principle numerical applications to realistic PWR cores, with heterogeneous fuel assemblies and reflectors. (authors)

  18. Methods for the algorithms for calculation of tunable coaxial bandpass microwave filters

    Directory of Open Access Journals (Sweden)

    Parfilov A. A.


    Full Text Available The article describes the features of the models and algorithms used for calculation of the characteristics of mechanically tunable coaxial bandpass microwave filters, on the basis of which a calculation computer program can be written. The ways are proposed to resolve ambiguities that arise in the course of development of the analytical algorithm for calculating coaxial tunable bandpass filters.

  19. Significance of Accurate Electronic Structure Calculation Methods in Designing Silicon Donor Qubits (United States)

    Mohiyaddin, Fahd; Jakowski, Jacek; Huang, Jingsong; Ericson, Milton Nance; Britton, Charles; Curtis, Franklin; Dumitrescu, Eugene; Sumpter, Bobby; Humble, Travis

    Recent demonstrations of long-lived spin qubits with high control fidelity have enhanced the potential of silicon donors in quantum computing. Verifying the design of prototype silicon qubit devices using computational models provides insight into their electrostatic potential landscape, donor electron wave functions, and spin dynamics. Here, we examine the sensitivity of device verification to the underlying electronic structure model used for the donor. Within the context of a computational workflow, we observe a significant discrepancy in the amplitude of the donor wave function computed using density-functional theory versus tight-binding methods for the case of doped silicon nanocrystals. While both methods can be used to match experimental values for the hyperfine coupling, differences in the calculated electronic amplitude at the donor site suggest that more complicated interactions, e.g., electron-exchange, may become unreliable. Hence, an accurate understanding of the donor wave function in the donor vicinity is critical to device design, as it serves as a handle to vital parameters in donor based quantum computer architectures.

  20. Method of Calculating the Correction Factors for Cable Dimensioning in Smart Grids (United States)

    Simutkin, M.; Tuzikova, V.; Tlusty, J.; Tulsky, V.; Muller, Z.


    One of the main causes of overloading electrical equipment by currents of higher harmonics is the great increasing of a number of non-linear electricity power consumers. Non-sinusoidal voltages and currents affect the operation of electrical equipment, reducing its lifetime, increases the voltage and power losses in the network, reducing its capacity. There are standards that respects emissions amount of higher harmonics current that cannot provide interference limit for a safe level in power grid. The article presents a method for determining a correction factor to the long-term allowable current of the cable, which allows for this influence. Using mathematical models in the software Elcut, it was described thermal processes in the cable in case the flow of non-sinusoidal current. Developed in the article theoretical principles, methods, mathematical models allow us to calculate the correction factor to account for the effect of higher harmonics in the current spectrum for network equipment in any type of non-linear load.

  1. An improved method for calculating self-motion coordinates for redundant manipulators

    Energy Technology Data Exchange (ETDEWEB)

    Reister, D.B.


    For a redundant manipulator, the objective of redundancy resolution is to follow a specified path in Cartesian space and simultaneously perform another task (for example, maximize an objective function or avoid obstacles) at every point along the path. The conventional methods have several drawbacks: a new function must be defined for each task, the extended Jacobian can be singular, closed cycles in Cartesian space may not yield closed cycles in joint space, and the objective is point-wise redundancy resolution (to determine a single point in joint space for each point in Cartesian space). The author divides the redundancy resolution problem into two parts: (1) calculate self-motion coordinates for all possible positions of a manipulator at each point along a Cartesian path and (2) determination of optimal self-motion coordinates that maximize an objective function along the path. This paper will discuss the first part of the problem. The path-wise approach overcomes all of the drawbacks of conventional redundancy resolution methods: no need to define a new function for each task, extended Jacobian cannot be singular, and closed cycles in extended Cartesian space will yield closed cycles in joint space.

  2. Calculation of load-bearing capacity of prestressed reinforced concrete trusses by the finite element method (United States)

    Agapov, Vladimir; Golovanov, Roman; Aidemirov, Kurban


    The technique of calculation of prestressed reinforced concrete trusses with taking into account geometrical and physical nonlinearity is considered. As a tool for solving the problem, the finite element method has been chosen. Basic design equations and methods for their solution are given. It is assumed that there are both a prestressed and nonprestressed reinforcement in the bars of the trusses. The prestress is modeled by setting the temperature effect on the reinforcement. The ways of taking into account the physical and geometrical nonlinearity for bars of reinforced concrete trusses are considered. An example of the analysis of a flat truss is given and the behavior of the truss on various stages of its loading up to destruction is analyzed. A program for the analysis of flat and spatial concrete trusses taking into account the nonlinear deformation is developed. The program is adapted to the computational complex PRINS. As a part of this complex it is available to a wide range of engineering, scientific and technical workers

  3. First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation (United States)

    Egami, Yoshiyuki; Iwase, Shigeru; Tsukamoto, Shigeru; Ono, Tomoya; Hirose, Kikuji


    We develop a first-principles electron-transport simulator based on the Lippmann-Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space-based LS (grid LS) method, the ratio expression technique for the scattering wave functions and the Green's function elements of the reference system is employed to avoid numerical collapse. Furthermore, we present analytical expressions and/or prominent calculation procedures for the retarded Green's function, which are utilized in the grid LS approach. In order to demonstrate the performance of the grid LS method, we simulate the electron-transport properties of the semiconductor-oxide interfaces sandwiched between semi-infinite jellium electrodes. The results confirm that the leakage current through the (001 )Si -SiO2 model becomes much larger when the dangling-bond state is induced by a defect in the oxygen layer, while that through the (001 )Ge -GeO2 model is insensitive to the dangling bond state.

  4. LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities. (United States)

    Vidal, David; Thormann, Michael; Pons, Miquel


    SMILES strings are the most compact text based molecular representations. Implicitly they contain the information needed to compute all kinds of molecular structures and, thus, molecular properties derived from these structures. We show that this implicit information can be accessed directly at SMILES string level without the need to apply explicit time-consuming conversion of the SMILES strings into molecular graphs or 3D structures with subsequent 2D or 3D QSPR calculations. Our method is based on the fragmentation of SMILES strings into overlapping substrings of a defined size that we call LINGOs. The integral set of LINGOs derived from a given SMILES string, the LINGO profile, is a hologram of the SMILES representation of the molecule described. LINGO profiles provide input for QSPR models and the calculation of intermolecular similarities at very low computational cost. The octanol/water partition coefficient (LlogP) QSPR model achieved a correlation coefficient R2=0.93, a root-mean-square error RRMS=0.49 log units, a goodness of prediction correlation coefficient Q2=0.89 and a QRMS=0.61 log units. The intrinsic aqueous solubility (LlogS) QSPR model achieved correlation coefficient values of R2=0.91, Q2=0.82, and RRMS=0.60 and QRMS=0.89 log units. Integral Tanimoto coefficients computed from LINGO profiles provided sharp discrimination between random and bioisoster pairs extracted from Accelrys Bioster Database. Average similarities (LINGOsim) were 0.07 for the random pairs and 0.36 for the bioisosteric pairs.

  5. Methods for calculating the severity of demineralization on tooth surfaces from PS-OCT scans (United States)

    Le, Michael H.; Darling, Cynthia L.; Fried, Daniel


    Several studies have demonstrated that polarization sensitive optical coherence tomography (PS-OCT) can be used to nondestructively measure the severity of subsurface demineralization in enamel and dentin. The reflectivity in the polarization state orthogonal to the initial linear polarization incident on the tissue is low at sound tissues interfaces and high in demineralized areas that strongly scatter and depolarize the light. The purpose of this study was to develop improved algorithms for assessing the depth and severity of demineralization from PS-OCT scans for use with 2D and 3D tomographic images. Subsurface caries-like lesions of increasing depth and severity were produced in adjoining windows on ten bovine enamel samples by exposure to demineralization over periods of 1 to 4 days. Each sample also had a sound window to be used as a control. PS-OCT scans were acquired for each sample and analyzed using various methods to calculate the lesion depth and area. Algorithms were developed and used to automatically detect the lesion depth and area, and calculate the volume for improved assessment of lesion severity. Both fixed-depth and automatic edge-finding algorithms were able to detect significant differences between each of the days and sound enamel. The lesion depth and mineral loss were also measured with polarized light microscopy and transverse microradiography after sectioning the teeth. Mean lesion depths ranged from 40 to 100 µm. This demonstrates the edge-finding algorithm can be used to automatically determine the depth and severity of early lesions for the rapid analysis of PS-OCT images.

  6. Calculation method for computer-generated holograms with cylindrical basic object light by using a graphics processing unit. (United States)

    Sakata, Hironobu; Hosoyachi, Kouhei; Yang, Chan-Young; Sakamoto, Yuji


    It takes an enormous amount of time to calculate a computer-generated hologram (CGH). A fast calculation method for a CGH using precalculated object light has been proposed in which the light waves of an arbitrary object are calculated using transform calculations of the precalculated object light. However, this method requires a huge amount of memory. This paper proposes the use of a method that uses a cylindrical basic object light to reduce the memory requirement. Furthermore, it is accelerated by using a graphics processing unit (GPU). Experimental results show that the calculation speed on a GPU is about 65 times faster than that on a CPU. © 2011 Optical Society of America

  7. Comparison of stratum corneum thickness between two proposed methods of calculation using Raman spectroscopic depth profiling of skin water content. (United States)

    Lee, M; Won, K; Kim, E J; Hwang, J S; Lee, H K


    The stratum corneum (SC) is the most important layer for the barrier function of skin, so investigation of the SC is very important in cosmetic and medical research. Here, we calculated the SC thickness using the depth profile of the skin's water concentration based on previously described methods, and then compared the results. Seven Korean women in their 30s participated in this study. Raman spectroscopy was used to measure the in vivo depth profile of skin water concentration. A total of 21 areas were measured at forearm. Microsoft Excel 2007 was used to calculate SC thickness based on the slope and intersection methods. The slope method and the intersection method gave a forearm SC thickness calculated at 21.3 ± 2.6 μm and 17.6 ± 2.8 μm, respectively. There was a significant difference between the two calculation methods but the two methods showed strong correlation of SC thickness results (r = .899). Although there was a difference in calculated SC thickness of about 20% between the two methods, these results reveal that the two SC thickness calculation methods using Raman spectroscopy were suitable for measuring SC thickness, a finding consistent with other published results. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  8. Methods of calculating the post-closure performance of high-level waste repositories

    Energy Technology Data Exchange (ETDEWEB)

    Ross, B. (ed.)


    This report is intended as an overview of post-closure performance assessment methods for high-level radioactive waste repositories and is designed to give the reader a broad sense of the state of the art of this technology. As described here, ''the state of the art'' includes only what has been reported in report, journal, and conference proceedings literature through August 1987. There is a very large literature on the performance of high-level waste repositories. In order to make a review of this breadth manageable, its scope must be carefully defined. The essential principle followed is that only methods of calculating the long-term performance of waste repositories are described. The report is organized to reflect, in a generalized way, the logical order to steps that would be taken in a typical performance assessment. Chapter 2 describes ways of identifying scenarios and estimating their probabilities. Chapter 3 presents models used to determine the physical and chemical environment of a repository, including models of heat transfer, radiation, geochemistry, rock mechanics, brine migration, radiation effects on chemistry, and coupled processes. The next two chapters address the performance of specific barriers to release of radioactivity. Chapter 4 treats engineered barriers, including containers, waste forms, backfills around waste packages, shaft and borehole seals, and repository design features. Chapter 5 discusses natural barriers, including ground water systems and stability of salt formations. The final chapters address optics of general applicability to performance assessment models. Methods of sensitivity and uncertainty analysis are described in Chapter 6, and natural analogues of repositories are treated in Chapter 7. 473 refs., 19 figs., 2 tabs.

  9. An all-electron calculation of an antihypertensive protein with the Gaussian-based density functional method (United States)

    Sato, Fumitoshi; Yoshihiro, Tamotsu; Okazaki, Isao; Kashiwagi, Hiroshi


    An all-electron calculation of the antihypertensive and antiviral protein BDS-I from the sea anemone Anemonia sulcata was carried out using the density functional method based on Gaussian-type orbitals with workstations. Our computer program ProteinDF coded by the object-oriented language C++, was originally designed for all-electron calculations of proteins and controlled in parallel with high efficiency. The numbers of residues, atoms, orbitals and auxiliary functions of the calculated protein were 43, 629, 3615 and 6545, respectively. This Letter reports timing data of the computation and some calculated electronic properties. Our program will open the door for advanced studies of larger proteins.

  10. The numerical method of inverse Laplace transform for calculation of overvoltages in power transformers and test results

    Directory of Open Access Journals (Sweden)

    Mikulović Jovan Č.


    Full Text Available A methodology for calculation of overvoltages in transformer windings, based on a numerical method of inverse Laplace transform, is presented. Mathematical model of transformer windings is described by partial differential equations corresponding to distributed parameters electrical circuits. The procedure of calculating overvoltages is applied to windings having either isolated neutral point, or grounded neutral point, or neutral point grounded through impedance. A comparative analysis of the calculation results obtained by the proposed numerical method and by analytical method of calculation of overvoltages in transformer windings is presented. The results computed by the proposed method and measured voltage distributions, when a voltage surge is applied to a three-phase 30 kVA power transformer, are compared. [Projekat Ministartsva nauke Republike Srbije, br. TR-33037 i br. TR-33020

  11. Energy Production Calculations with Field Flow Models and Windspeed Predictions with Statistical Methods (United States)

    Rüstemoǧlu, Sevinç; Barutçu, Burak; Sibel Menteş, Å.ž.


    The continuous usage of fossil fuels as primary energy source is the reason of the emission of CO and powerless economy of the country affected by the great flactuations in the unit price of energy sources. In recent years, developments in wind energy sector and the supporting new renewable energy policies of the countries allow the new wind farm owners and the firms who expect to be an owner to consider and invest on the renewable sources. In this study, the annual production of the turbines with 1.8 kW and 30 kW which are available for Istanbul Technical University in Energy Institute is calculated by Wasp and WindPro Field Flow Models and the wind characteristics of the area are analysed. The meteorological data used in calculation includes the period between 02.March.2000 and 31.May.2004 and is taken from the meteorological mast ( ) in Istanbul Technical University's campus area. The measurement data is taken from 2 m and 10 m heights with hourly means. The topography, roughness classes and shelter effects are defined in the models to make accurate extrapolation to the turbine sites. As an advantage, the region is nearly 3.5 km close to the Istanbul Bosphorous but as it can be seen from the Wasp and WindPro Model Results, the Bosphorous effect is interrupted by the new buildings and hight forestry. The shelter effect of these high buildings have a great influence on the wind flow and decrease the high wind energy potential which is produced by the Bosphorous effect. This study, which determines wind characteristics and expected annual production, is important for this Project Site and therefore gains importance before the construction of wind energy system. However, when the system is operating, developing the energy management skills, forecasting the wind speed and direction will become important. At this point, three statistical models which are Kalman Fitler, AR Model and Neural Networks models are used to determine the success of each method for correct

  12. Normalized impact factor (NIF): an adjusted method for calculating the citation rate of biomedical journals. (United States)

    Owlia, P; Vasei, M; Goliaei, B; Nassiri, I


    The interests in journal impact factor (JIF) in scientific communities have grown over the last decades. The JIFs are used to evaluate journals quality and the papers published therein. JIF is a discipline specific measure and the comparison between the JIF dedicated to different disciplines is inadequate, unless a normalization process is performed. In this study, normalized impact factor (NIF) was introduced as a relatively simple method enabling the JIFs to be used when evaluating the quality of journals and research works in different disciplines. The NIF index was established based on the multiplication of JIF by a constant factor. The constants were calculated for all 54 disciplines of biomedical field during 2005, 2006, 2007, 2008 and 2009 years. Also, ranking of 393 journals in different biomedical disciplines according to the NIF and JIF were compared to illustrate how the NIF index can be used for the evaluation of publications in different disciplines. The findings prove that the use of the NIF enhances the equality in assessing the quality of research works produced by researchers who work in different disciplines. Copyright © 2010 Elsevier Inc. All rights reserved.

  13. A calculation method to estimate partial half-lives for exotic radioactivities

    Energy Technology Data Exchange (ETDEWEB)

    Tavares, O.A.P.; Medeiros, E.L. [Centro Brasileiro de Pesquisas Fisicas - CBPF/MCTI, Rio de Janeiro-RJ (Brazil)


    Careful analysis of our previous semiempirical model for the cluster radioactivity of translead nuclei suggests that a simple function of some characteristics of the emitted cluster and the daughter nucleus can account for the trends observed in the half-lives of these exotic decay processes. The half-life T{sub 1/2} is found to be expressed in terms of the atomic numbers of the product nuclei and the Q-value of the two-body disintegrating system as {tau}=logT{sub 1/2}(s)=(aZ{sub C}+b)(Z{sub D}/Q){sup 1/2}+(cZ{sub C}+d), by using a unique set of four parameters a, b, c and d, their values being determined from the fitting of this expression to the available data. About 85% of measurements are reproduced within one order of magnitude, and only in 5% of cases the calculated half-lives differ from the experimental ones by more than two orders of magnitude. It is also shown that, for some selected cases of cluster emission not yet measured, the method presented here anticipates results which are comparable to the ones obtained from systematic studies, making it a useful tool for fast estimation of half-life values of exotic radioactivities. (orig.)

  14. A method for calculating proton-nucleus elastic cross-sections

    CERN Document Server

    Tripathi, R K; Cucinotta, F A


    Recently [Nucl. Instr. and Meth. B 145 (1998) 277; Extraction of in-medium nucleon-nucleon amplitude from experiment, NASA-TP, 1998], we developed a method of extracting nucleon-nucleon (N-N) cross-sections in the medium directly from experiment. The in-medium N-N cross-sections form the basic ingredients of several heavy-ion scattering approaches including the coupled-channel approach developed at the NASA Langley Research Center. We investigated [Proton-nucleus total cross-sections in coupled-channel approach, NASA/TP, 2000; Nucl. Instr. and Meth. B 173-174 (2001) 391] the ratio of real to imaginary part of the two body scattering amplitude in the medium. These ratios are used in combination with the in-medium N-N cross-sections to calculate proton-nucleus elastic cross-sections. The agreement is excellent with the available experimental data. These cross-sections are needed for the radiation risk assessment of space missions.

  15. Method to Calculate Uncertainty Estimate of Measuring Shortwave Solar Irradiance using Thermopile and Semiconductor Solar Radiometers

    Energy Technology Data Exchange (ETDEWEB)

    Reda, I.


    The uncertainty of measuring solar irradiance is fundamentally important for solar energy and atmospheric science applications. Without an uncertainty statement, the quality of a result, model, or testing method cannot be quantified, the chain of traceability is broken, and confidence cannot be maintained in the measurement. Measurement results are incomplete and meaningless without a statement of the estimated uncertainty with traceability to the International System of Units (SI) or to another internationally recognized standard. This report explains how to use International Guidelines of Uncertainty in Measurement (GUM) to calculate such uncertainty. The report also shows that without appropriate corrections to solar measuring instruments (solar radiometers), the uncertainty of measuring shortwave solar irradiance can exceed 4% using present state-of-the-art pyranometers and 2.7% using present state-of-the-art pyrheliometers. Finally, the report demonstrates that by applying the appropriate corrections, uncertainties may be reduced by at least 50%. The uncertainties, with or without the appropriate corrections might not be compatible with the needs of solar energy and atmospheric science applications; yet, this report may shed some light on the sources of uncertainties and the means to reduce overall uncertainty in measuring solar irradiance.

  16. Comparison of Different Methods for the Calculation of the Microvascular Flow Index

    Directory of Open Access Journals (Sweden)

    Mario O. Pozo


    Full Text Available The microvascular flow index (MFI is commonly used to semiquantitatively characterize the velocity of microcirculatory perfusion as absent (0, intermittent (1, sluggish (2, or normal (3. There are three approaches to compute MFI: (1 the average of the predominant flow in each of the four quadrants (MFIby quadrants, (2 the direct assessment during the bedside video acquisition (MFIpoint of care, and (3 the mean value of the MFIs determined in each individual vessel (MFIvessel by vessel. We hypothesized that the agreement between the MFIs is poor and that the MFIvessel by vessel better reflects the microvascular perfusion. For this purpose, we analyzed 100 videos from septic patients. In 25 of them, red blood cell (RBC velocity was also measured. There were wide 95% limits of agreement between MFIby quadrants and MFIpoint of care (1.46, between MFIby quadrants and MFIvessel by vessel (2.85, and between MFIby point of care and MFIvessel by vessel (2.56. The MFIs significantly correlated with the RBC velocity and with the fraction of perfused small vessels, but MFIvessel by vessel showed the best R2. Although the different methods for the calculation of MFI reflect microvascular perfusion, they are not interchangeable and MFIvessel by vessel might be better.

  17. The method of uniqueness and the optical conductivity of graphene: New application of a powerful technique for multiloop calculations (United States)

    Teber, S.; Kotikov, A. V.


    We briefly review the uniqueness method, which is a powerful technique for calculating multiloop Feynman diagrams in theories with conformal symmetries. We use the method in the momentum space and show its effectiveness in calculating a two-loop massless propagator Feynman diagram with a noninteger index on the central line. We use the obtained result to compute the optical conductivity of graphene at the infrared Lorentz-invariant fixed point. We analyze the effect of counterterms and compare with the nonrelativistic limit.

  18. Semi-empirical method for calculating the activation energies of the unimolecular thermal decomposition of vinyl ethers (United States)

    Sargsyan, G. N.; Shakhrokh, B.; Harutyunyan, A. B.


    A semi-empirical method is proposed for calculating the activation energy of the unimolecular decomposition of complex compounds using the example of vinyl (ethyl, propyl, and butyl) ethers. The method is based on the concept of the formation of intramolecular hydrogen bonds and the possibility of calculating the energy of deformation of ether molecules upon activation, resulting in the potential surface of the transition state undergoing distortion and the transfer of a hydrogen atom from an alkyl group to a vinyl group. The energy of deformation is calculated using the Mathcad 2001i and MM2 computer programs.

  19. Examination of a Method to Determine the Reference Region for Calculating the Specific Binding Ratio in Dopamine Transporter Imaging. (United States)

    Watanabe, Ayumi; Inoue, Yusuke; Asano, Yuji; Kikuchi, Kei; Miyatake, Hiroki; Tokushige, Takanobu


    The specific binding ratio (SBR) was first reported by Tossici-Bolt et al. for quantitative indicators for dopamine transporter (DAT) imaging. It is defined as the ratio of the specific binding concentration of the striatum to the non-specific binding concentration of the whole brain other than the striatum. The non-specific binding concentration is calculated based on the region of interest (ROI), which is set 20 mm inside the outer contour, defined by a threshold technique. Tossici-Bolt et al. used a 50% threshold, but sometimes we couldn't define the ROI of non-specific binding concentration (reference region) and calculate SBR appropriately with a 50% threshold. Therefore, we sought a new method for determining the reference region when calculating SBR. We used data from 20 patients who had undergone DAT imaging in our hospital, to calculate the non-specific binding concentration by the following methods, the threshold to define a reference region was fixed at some specific values (the fixing method) and reference region was visually optimized by an examiner at every examination (the visual optimization method). First, we assessed the reference region of each method visually, and afterward, we quantitatively compared SBR calculated based on each method. In the visual assessment, the scores of the fixing method at 30% and visual optimization method were higher than the scores of the fixing method at other values, with or without scatter correction. In the quantitative assessment, the SBR obtained by visual optimization of the reference region, based on consensus of three radiological technologists, was used as a baseline (the standard method). The values of SBR showed good agreement between the standard method and both the fixing method at 30% and the visual optimization method, with or without scatter correction. Therefore, the fixing method at 30% and the visual optimization method were equally suitable for determining the reference region.

  20. A new and validated CT-Based method for the calculation of orbital soft tissue volumes

    NARCIS (Netherlands)

    Regensburg, Noortje I.; Kok, Pauline H. B.; Zonneveld, Frans W.; Baldeschi, Lelio; Saeed, Peerooz; Wiersinga, Wilmar M.; Mourits, Maarten P.

    PURPOSE. There is no consensus as how to calculate orbital soft tissue volume based on CT or MRI scans. The authors sought to validate their technique and to assess the intraobserver and interobserver variability of their calculations of bony orbital volume (OV), orbital fat volume (FV), and

  1. Calculation Method of Kinetic Constants for the Mathematical Model Peat Pyrolysis

    Directory of Open Access Journals (Sweden)

    Plakhova Tatyana


    Full Text Available Relevance of the work is related to necessity to simplify the calculation of kinetic constants for the mathematical model peat pyrolysis. Execute transformations of formula Arrhenius law. Degree of conversion is expressed in terms mass changes of sample. The obtained formulas help to calculate the kinetic constants for any type of solid organic fuels


    Directory of Open Access Journals (Sweden)

    DIACONESCU Olivian


    Full Text Available This paper presents a stage of the realization of an airplane capable to work with low capacity motors between 2.5 cmc and 4 cmc, as it presents the gravity center calculation. Firstly for an airplane to fly properly we must calculate the gravity center, the top speed which is necessary for picking the servomotors that equip the airplane.

  3. A method for calculating regional cerebral blood flow from emission computed tomography of inert gas concentrations

    DEFF Research Database (Denmark)

    Celsis, P; Goldman, T; Henriksen, L


    Emission tomography of positron or gamma emitting inert gases allows calculation of regional cerebral blood flow (rCBF) in cross-sectional slices of human brain. An algorithm is presented for rCBF calculations from a sequence of time averaged tomograms using inhaled 133Xe. The approach is designed...

  4. Positron collisions with acetylene calculated using the R-matrix with pseudo-states method

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Rui; Galiatsatos, Pavlos G; Tennyson, Jonathan, E-mail: [Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT (United Kingdom)


    Eigenphase sums, total cross sections and differential cross sections are calculated for low-energy collisions of positrons with C{sub 2}H{sub 2}. The calculations demonstrate that the use of appropriate pseudo-state expansions very significantly improves the representation of this process giving both realistic eigenphases and cross sections. Differential cross sections are strongly forward peaked in agreement with the measurements. These calculations are computationally very demanding; even with improved procedures for matrix diagonalization, fully converged calculations are too expensive with current computer resources. Nonetheless, the calculations show clear evidence for the formation of a virtual state but no indication that acetylene actually binds a positron at its equilibrium geometry.

  5. A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules. (United States)

    Hirano, Toshiyuki; Sato, Fumitoshi


    We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

  6. Influence of inverse dynamics methods on the calculation of inter-segmental moments in vertical jumping and weightlifting

    Directory of Open Access Journals (Sweden)

    Cleather Daniel J


    Full Text Available Abstract Background A vast number of biomechanical studies have employed inverse dynamics methods to calculate inter-segmental moments during movement. Although all inverse dynamics methods are rooted in classical mechanics and thus theoretically the same, there exist a number of distinct computational methods. Recent research has demonstrated a key influence of the dynamics computation of the inverse dynamics method on the calculated moments, despite the theoretical equivalence of the methods. The purpose of this study was therefore to explore the influence of the choice of inverse dynamics on the calculation of inter-segmental moments. Methods An inverse dynamics analysis was performed to analyse vertical jumping and weightlifting movements using two distinct methods. The first method was the traditional inverse dynamics approach, in this study characterized as the 3 step method, where inter-segmental moments were calculated in the local coordinate system of each segment, thus requiring multiple coordinate system transformations. The second method (the 1 step method was the recently proposed approach based on wrench notation that allows all calculations to be performed in the global coordinate system. In order to best compare the effect of the inverse dynamics computation a number of the key assumptions and methods were harmonized, in particular unit quaternions were used to parameterize rotation in both methods in order to standardize the kinematics. Results Mean peak inter-segmental moments calculated by the two methods were found to agree to 2 decimal places in all cases and were not significantly different (p > 0.05. Equally the normalized dispersions of the two methods were small. Conclusions In contrast to previously documented research the difference between the two methods was found to be negligible. This study demonstrates that the 1 and 3 step method are computationally equivalent and can thus be used interchangeably in

  7. Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy. (United States)

    Brouwer, Darren H; Moudrakovski, Igor L; Darton, Richard J; Morris, Russell E


    Combining quantum-chemical calculations and ultrahigh-field NMR measurements of (29)Si chemical shielding (CS) tensors has provided a powerful approach for probing the fine details of zeolite crystal structures. In previous work, the quantum-chemical calculations have been performed on 'molecular fragments' extracted from the zeolite crystal structure using Hartree-Fock methods (as implemented in Gaussian). Using recently acquired ultrahigh-field (29) Si NMR data for the pure silica zeolite ITQ-4, we report the results of calculations using recently developed quantum-chemical calculation methods for periodic crystalline solids (as implemented in CAmbridge Serial Total Energy Package (CASTEP) and compare these calculations to those calculated with Gaussian. Furthermore, in the context of NMR crystallography of zeolites, we report the completion of the NMR crystallography of the zeolite ITQ-4, which was previously solved from NMR data. We compare three options for the 'refinement' of zeolite crystal structures from 'NMR-solved' structures: (i) a simple target-distance based geometry optimization, (ii) refinement of atomic coordinates in which the differences between experimental and calculated (29)Si CS tensors are minimized, and (iii) refinement of atomic coordinates to minimize the total energy of the lattice using CASTEP quantum-chemical calculations. All three refinement approaches give structures that are in remarkably good agreement with the single-crystal X-ray diffraction structure of ITQ-4. Copyright © 2010 John Wiley & Sons, Ltd.

  8. Complex method to calculate objective assessments of information systems protection to improve expert assessments reliability (United States)

    Abdenov, A. Zh; Trushin, V. A.; Abdenova, G. A.


    The paper considers the questions of filling the relevant SIEM nodes based on calculations of objective assessments in order to improve the reliability of subjective expert assessments. The proposed methodology is necessary for the most accurate security risk assessment of information systems. This technique is also intended for the purpose of establishing real-time operational information protection in the enterprise information systems. Risk calculations are based on objective estimates of the adverse events implementation probabilities, predictions of the damage magnitude from information security violations. Calculations of objective assessments are necessary to increase the reliability of the proposed expert assessments.

  9. Influence of inverse dynamics methods on the calculation of inter-segmental moments in vertical jumping and weightlifting. (United States)

    Cleather, Daniel J; Bull, Anthony M J


    A vast number of biomechanical studies have employed inverse dynamics methods to calculate inter-segmental moments during movement. Although all inverse dynamics methods are rooted in classical mechanics and thus theoretically the same, there exist a number of distinct computational methods. Recent research has demonstrated a key influence of the dynamics computation of the inverse dynamics method on the calculated moments, despite the theoretical equivalence of the methods. The purpose of this study was therefore to explore the influence of the choice of inverse dynamics on the calculation of inter-segmental moments. An inverse dynamics analysis was performed to analyse vertical jumping and weightlifting movements using two distinct methods. The first method was the traditional inverse dynamics approach, in this study characterized as the 3 step method, where inter-segmental moments were calculated in the local coordinate system of each segment, thus requiring multiple coordinate system transformations. The second method (the 1 step method) was the recently proposed approach based on wrench notation that allows all calculations to be performed in the global coordinate system. In order to best compare the effect of the inverse dynamics computation a number of the key assumptions and methods were harmonized, in particular unit quaternions were used to parameterize rotation in both methods in order to standardize the kinematics. Mean peak inter-segmental moments calculated by the two methods were found to agree to 2 decimal places in all cases and were not significantly different (p > 0.05). Equally the normalized dispersions of the two methods were small. In contrast to previously documented research the difference between the two methods was found to be negligible. This study demonstrates that the 1 and 3 step method are computationally equivalent and can thus be used interchangeably in musculoskeletal modelling technology. It is important that future work

  10. The method for calculation of the energy density of culture media based on stoichiometrical patterns of the biological oxidative process

    Directory of Open Access Journals (Sweden)

    O. B. Khokhlova


    Full Text Available The proposed method for calculation of the energy value of culture media is based on stoichiometric properties of biological oxidative reactions in the cell and allows for assessment of the nutritional value of organic substrates with consideration of their elemental composition. Three organogen elements (carbon, hydrogen and oxygen participate in the third stage of catabolism, which is the universal way of biological oxidation of organic nutritive substrate compounds. Their content in the composition of an organic compound (or food substrate allows for calculation of the amount of energy converted into work during cellular metabolism. The idea to calculate the energy value of a food substrate is based on the principle of energetic conjugation, according to which the useful energy of food substrates within the cell is accumulated in the energy-rich adenosine triphosphate (ATP bonds formed by biological oxidation of the substrate. Calculation of the energy values of organic substrate is traditionally based on the energy of the abiotic oxidation. The proportion of the useful energy converted into work is not considered in this case. The inherent problem of this approach is that the amount of ATP has been calculated only for several universal metabolites with known oxidative pathways, such as pyruvate and acetate. The proposed method is based on stoichiometric patterns and makes it possible to calculate the amount of ATP from the elemental composition of compounds and the mass fractions of carbon, hydrogen and oxygen. The results of calculation of biological oxidation energy obtained by this method coincide with the published data on biological oxidation metabolites in the citric acid cycle. The presented method, based on the composition of the compounds, allows for calculation of the energy value of any food substrate or culture medium containing a variety of organic compounds, including the case when their metabolic pathway of biological



    Mihai Papuc


    The present study proposes the submission of two techniques in promoting Romanian tourism destinations: tourism advertising via television and outdoor tourism advertising, as well as the procedures for the calculation and allotment of advertising budgets.

  12. An introduction to the calculation of valence EELS: quantum mechanical methods for bulk solids. (United States)

    Keast, V J


    The low-loss region of the electron energy-loss spectrum, the valence EELS, provides information about the electronic structure and optical properties of materials. For bulk materials the spectral intensity can be directly connected to the complex dielectric function. Ab initio quantum mechanical calculations have an important role to play in the interpretation of the fine spectral detail and how this can be connected to the material properties. This paper provides an overview of theoretical background to the calculation of valence EELS in bulk solids and gives specific details on how to run such calculations using the WIEN2k code. The comparison of Au and AuAl(2) illustrates how in metals such calculations are successful in reproducing the main spectral details and can be used to understand the origin of the different colours of these two metals. Copyright © 2012 Elsevier Ltd. All rights reserved.

  13. Validity of hearing impairment calculation methods for prediction of self-reported hearing handicap

    National Research Council Canada - National Science Library

    Andrew B John; Brian M Kreisman; Stephen Pallett


    .... The present study evaluated the ability of various arithmetic hearing impairment calculations to predict a self-reported hearing handicap in a sample of presenting with sensorineural hearing loss. 204 adults (127 male, 77 female...

  14. A novel method for calculating and measuring the second-order buoyancy experienced by a magnet immersed in magnetic fluid (United States)

    Yu, Jun; Hao, Du; Li, Decai


    The phenomenon whereby an object whose density is greater than magnetic fluid can be suspended stably in magnetic fluid under the magnetic field is one of the peculiar properties of magnetic fluids. Examples of applications based on the peculiar properties of magnetic fluid are sensors and actuators, dampers, positioning systems and so on. Therefore, the calculation and measurement of magnetic levitation force of magnetic fluid is of vital importance. This paper concerns the peculiar second-order buoyancy experienced by a magnet immersed in magnetic fluid. The expression for calculating the second-order buoyancy was derived, and a novel method for calculating and measuring the second-order buoyancy was proposed based on the expression. The second-order buoyancy was calculated by ANSYS and measured experimentally using the novel method. To verify the novel method, the second-order buoyancy was measured experimentally with a nonmagnetic rod stuck on the top surface of the magnet. The results of calculations and experiments show that the novel method for calculating the second-order buoyancy is correct with high accuracy. In addition, the main causes of error were studied in this paper, including magnetic shielding of magnetic fluid and the movement of magnetic fluid in a nonuniform magnetic field.

  15. Time domain finite element method for the calculation of impulse response of enclosed spaces. Room acoustics application (United States)

    Papadakis, Nikos; Stavroulakis, Georgios E.


    This paper presents an assessment of the accuracy and applicability of the Time Domain Finite Element Method (TDFEM) for sound-field analysis of enclosed spaces. An outline of the method is displayed for the calculation of the impulse response of a reverberant room. Frequency response and cumulative spectral decay which are useful for the representation of spaces can be derived from the impulse response. Room impulse response of an actual room was first measured with the Maximum Length Sequence (MLS) technique and then calculated with the time domain finite element method in the low frequency range. Frequency response and cumulative spectral decay are extracted from the calculated impulse response and then compared with the measured ones. The computed parameters agree well with the measured ones. The time domain finite element method is a valuable technique for accurate prediction of the sound field of enclosed spaces.

  16. Accurate pKa Calculation of the Conjugate Acids of Alkanolamines, Alkaloids and Nucleotide Bases by Quantum Chemical Methods

    NARCIS (Netherlands)

    Gangarapu, S.; Marcelis, A.T.M.; Zuilhof, H.


    The pKa of the conjugate acids of alkanolamines, neurotransmitters, alkaloid drugs and nucleotide bases are calculated with density functional methods (B3LYP, M08-HX and M11-L) and ab initio methods (SCS-MP2, G3). Implicit solvent effects are included with a conductor-like polarizable continuum

  17. Calculation methods for sorption heat pumps using enthalpy-concentration charts. Beraekningsmetoder foer sorptionsvaermepumpar i entalpi-koncentrationsdiagram

    Energy Technology Data Exchange (ETDEWEB)

    Eriksson, K.; Jernqvist, Aa.


    Calculation methods for absorption heat pumps and heat transformers are described and graphically demonstrated in enthalpy-concentration charts. Special attention is payed to the estimation of pressures, temperatures, heat factor and circulation ratio. Every unit involved - generator/rectifier, absorber, condenser, heat exchangers, pumps and expansion valves - described in detail. Mass- and energy flows are graphically calculated. Efficiencies, especially for absorber and generator, are based only on temperatures. These efficiencies take into consideration the varying absorber and generator temperatures which should be exploited. Approximate values of temperature differences, circulation ratio, heat factor and efficiencies for different running conditions are given. Calculation examples for the absorption heat pump as well as the heat transformer illustrate the graphical method, which is especially suitable for preliminary calculations such as for instance pre-projecting. (authors).

  18. A Method for the Calculation of Lattice Energies of Complex Crystals with Application to the Oxides of Molybdenum (United States)

    Chaney, William S.


    A theoretical study has been made of molybdenum dioxide and molybdenum trioxide in order to extend the knowledge of factors Involved in the oxidation of molybdenum. New methods were developed for calculating the lattice energies based on electrostatic valence theory, and the coulombic, polarization, Van der Waals, and repulsion energie's were calculated. The crystal structure was examined and structure details were correlated with lattice energy.

  19. Development of CT scanner models for patient organ dose calculations using Monte Carlo methods (United States)

    Gu, Jianwei

    There is a serious and growing concern about the CT dose delivered by diagnostic CT examinations or image-guided radiation therapy imaging procedures. To better understand and to accurately quantify radiation dose due to CT imaging, Monte Carlo based CT scanner models are needed. This dissertation describes the development, validation, and application of detailed CT scanner models including a GE LightSpeed 16 MDCT scanner and two image guided radiation therapy (IGRT) cone beam CT (CBCT) scanners, kV CBCT and MV CBCT. The modeling process considered the energy spectrum, beam geometry and movement, and bowtie filter (BTF). The methodology of validating the scanner models using reported CTDI values was also developed and implemented. Finally, the organ doses to different patients undergoing CT scan were obtained by integrating the CT scanner models with anatomically-realistic patient phantoms. The tube current modulation (TCM) technique was also investigated for dose reduction. It was found that for RPI-AM, thyroid, kidneys and thymus received largest dose of 13.05, 11.41 and 11.56 mGy/100 mAs from chest scan, abdomen-pelvis scan and CAP scan, respectively using 120 kVp protocols. For RPI-AF, thymus, small intestine and kidneys received largest dose of 10.28, 12.08 and 11.35 mGy/100 mAs from chest scan, abdomen-pelvis scan and CAP scan, respectively using 120 kVp protocols. The dose to the fetus of the 3 month pregnant patient phantom was 0.13 mGy/100 mAs and 0.57 mGy/100 mAs from the chest and kidney scan, respectively. For the chest scan of the 6 month patient phantom and the 9 month patient phantom, the fetal doses were 0.21 mGy/100 mAs and 0.26 mGy/100 mAs, respectively. For MDCT with TCM schemas, the fetal dose can be reduced with 14%-25%. To demonstrate the applicability of the method proposed in this dissertation for modeling the CT scanner, additional MDCT scanner was modeled and validated by using the measured CTDI values. These results demonstrated that the

  20. Determination of water pH using absorption-based optical sensors: evaluation of different calculation methods (United States)

    Wang, Hongliang; Liu, Baohua; Ding, Zhongjun; Wang, Xiangxin


    Absorption-based optical sensors have been developed for the determination of water pH. In this paper, based on the preparation of a transparent sol-gel thin film with a phenol red (PR) indicator, several calculation methods, including simple linear regression analysis, quadratic regression analysis and dual-wavelength absorbance ratio analysis, were used to calculate water pH. Results of MSSRR show that dual-wavelength absorbance ratio analysis can improve the calculation accuracy of water pH in long-term measurement.

  1. [Calculation and analysis of arc temperature field of pulsed TIG welding based on Fowler-Milne method]. (United States)

    Xiao, Xiao; Hua, Xue-Ming; Wu, Yi-Xiong; Li, Fang


    Pulsed TIG welding is widely used in industry due to its superior properties, and the measurement of arc temperature is important to analysis of welding process. The relationship between particle densities of Ar and temperature was calculated based on the theory of spectrum, the relationship between emission coefficient of spectra line at 794.8 nm and temperature was calculated, arc image of spectra line at 794.8 nm was captured by high speed camera, and both the Abel inversion and Fowler-Milne method were used to calculate the temperature distribution of pulsed TIG welding.

  2. A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems. (United States)

    Petrenko, Taras; Rauhut, Guntram


    Vibrational configuration interaction theory is a common method for calculating vibrational levels and associated IR and Raman spectra of small and medium-sized molecules. When combined with appropriate configuration selection procedures, the method allows the treatment of configuration spaces with up to 1010 configurations. In general, this approach pursues the construction of the eigenstates with significant contributions of physically relevant configurations. The corresponding eigenfunctions are evaluated in the subspace of selected configurations. However, it can easily reach the dimension which is not tractable for conventional eigenvalue solvers. Although Davidson and Lanczos methods are the methods of choice for calculating exterior eigenvalues, they usually fall into stagnation when applied to interior states. The latter are commonly treated by the Jacobi-Davidson method. This approach in conjunction with matrix factorization for solving the correction equation (CE) is prohibitive for larger problems, and it has limited efficiency if the solution of the CE is based on Krylov's subspace algorithms. We propose an iterative subspace method that targets the eigenvectors with significant contributions to a given reference vector and is based on the optimality condition for the residual norm corresponding to the error in the solution vector. The subspace extraction and expansion are modified according to these principles which allow very efficient calculation of interior vibrational states with a strong multireference character in different vibrational structure problems. The convergence behavior of the method and its performance in comparison with the aforementioned algorithms are investigated in a set of benchmark calculations.

  3. A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems (United States)

    Petrenko, Taras; Rauhut, Guntram


    Vibrational configuration interaction theory is a common method for calculating vibrational levels and associated IR and Raman spectra of small and medium-sized molecules. When combined with appropriate configuration selection procedures, the method allows the treatment of configuration spaces with up to 1010 configurations. In general, this approach pursues the construction of the eigenstates with significant contributions of physically relevant configurations. The corresponding eigenfunctions are evaluated in the subspace of selected configurations. However, it can easily reach the dimension which is not tractable for conventional eigenvalue solvers. Although Davidson and Lanczos methods are the methods of choice for calculating exterior eigenvalues, they usually fall into stagnation when applied to interior states. The latter are commonly treated by the Jacobi-Davidson method. This approach in conjunction with matrix factorization for solving the correction equation (CE) is prohibitive for larger problems, and it has limited efficiency if the solution of the CE is based on Krylov's subspace algorithms. We propose an iterative subspace method that targets the eigenvectors with significant contributions to a given reference vector and is based on the optimality condition for the residual norm corresponding to the error in the solution vector. The subspace extraction and expansion are modified according to these principles which allow very efficient calculation of interior vibrational states with a strong multireference character in different vibrational structure problems. The convergence behavior of the method and its performance in comparison with the aforementioned algorithms are investigated in a set of benchmark calculations.

  4. The comparison of solar water heating system operation parameters calculated using traditional method and dynamic simulations

    Directory of Open Access Journals (Sweden)

    Sornek Krzysztof


    Full Text Available The proper design of renewable energy based systems is really important to provide their efficient and safe operation. The aim of this paper is to compare the results obtained during traditional static calculations, with the results of dynamic simulations. For this reason, simulations of solar water heating (SWH system, designed for a typical residential building, were conducted in the TRNSYS (Transient System Simulation Tool. Carried out calculations allowed to determine the heat generation in the discussed system as well as to estimate the efficiency of considered installation. Obtained results were compared with the results from other available tool based on the static calculations. It may be concluded, that using dynamic simulations at the designing stage of renewable energy based systems may help to avoid many exploitation problems (including low efficiency, overheating etc. and allows to provide safe exploitation of such installations.


    Directory of Open Access Journals (Sweden)

    Vladimir P. Agapov


    Full Text Available Abstract. Objectives Modern building codes prescribe the calculation of building structures taking into account the nonlinearity of deformation. To achieve this goal, the task is to develop a methodology for calculating prestressed reinforced concrete beams, taking into account physical and geometric nonlinearity. Methods The methodology is based on nonlinear calculation algorithms implemented and tested in the computation complex PRINS (a program for calculating engineering constructions for other types of construction. As a tool for solving this problem, the finite element method is used. Non-linear calculation of constructions is carried out by the PRINS computational complex using the stepwise iterative method. In this case, an equation is constructed and solved at the loading step, using modified Lagrangian coordinates. Results The basic formulas necessary for both the formation and the solution of a system of nonlinear algebraic equations by the stepwise iteration method are given, taking into account the loading, unloading and possible additional loading. A method for simulating prestressing is described by setting the temperature action on the reinforcement and stressing steel rod. Different approaches to accounting for physical and geometric nonlinearity of reinforced concrete beam rods are considered. A calculation example of a flat beam is given, in which the behaviour of the beam is analysed at various stages of its loading up to destruction. Conclusion A program is developed for the calculation of flat and spatially reinforced concrete beams taking into account the nonlinearity of deformation. The program is adapted to the computational complex PRINS and as part of this complex is available to a wide range of engineering, scientific and technical specialists. 

  6. On the calculation of Henry's law constants of chlorinated benzenes in water from semiempirical quantum chemical methods. (United States)

    Delgado, Eduardo J; Alderete, Joel


    The Henry's law constants for all 12 polychlorinated benzene congeners were calculated using semiempirical quantum chemical solvation models (SM2, SM2.1, and SM3), and their performances are discussed. The values obtained by the SM3 method are underestimated compared with the experimental values and those calculated by SM2 and SM2.1 methods. This underestimation is larger as the degree of chlorination of the benzenes increases. This bad performance of SM3 to calculate Henry's law constants is attributable to the PM3 Hamiltonian, due to its incapacity to give a good description of electron density in chlorinated benzenes. The best results, within the 95% confidence limit of error of the experimental mean, are obtained using SM2 method. The discussion includes analysis of the different contributions to the free energy of solvation, namely, polarization free energy, cavitation, dispersion, and structural rearrangement of the solvent effects as well as partial atomic charges.

  7. Reflection and transmission calculations in a multilayer structure with coherent, incoherent, and partially coherent interference, using the transmission line method. (United States)

    Stathopoulos, N A; Savaidis, S P; Botsialas, A; Ioannidis, Z C; Georgiadou, D G; Vasilopoulou, M; Pagiatakis, G


    A generalized transmission line method (TLM) that provides reflection and transmission calculations for a multilayer dielectric structure with coherent, partial coherent, and incoherent layers is presented. The method is deployed on two different application fields. The first application of the method concerns the thickness measurement of the individual layers of an organic light-emitting diode. By using a fitting approach between experimental spectral reflectance measurements and the corresponding TLM calculations, it is shown that the thickness of the films can be estimated. The second application of the TLM concerns the calculation of the external quantum efficiency of an organic photovoltaic with partially coherent rough interfaces between the layers. Numerical results regarding the short circuit photocurrent for different layer thicknesses and rough interfaces are provided and the performance impact of the rough interface is discussed in detail.

  8. An alternative method for the calculation of joint probability distributions. Application to the expectation of the triplet invariant. (United States)

    Brosius, J


    This paper presents a completely new method for the calculation of expectations (and thus joint probability distributions) of structure factors or phase invariants. As an example, a first approximation of the expectation of the triplet invariant (up to a constant) is given and a complex number is obtained. Instead of considering the atomic vector positions or reciprocal vectors as the fundamental random variables, the method samples over all functions (distributions) with a given number of atoms and given Patterson function. The aim of this paper was to explore the feasibility of the method, so the easiest problem was chosen: the calculation of the expectation value of the triplet invariant in P1. Calculation of the joint probability distribution of the triplet is not performed here but will be done in the future.

  9. Hybrid method for the precise calculation of the general dyadic Greens functions for SAW and leaky wave substrates.

    Energy Technology Data Exchange (ETDEWEB)

    Branch, Darren W.


    Recently, the generalized method for calculation of the 16-element Green's function for analysis of surface acoustic waves has proven crucial to develop more sophisticated transducers. The generalized Green's function provides a precise relationship between the acoustic stresses and electric displacement on the three mechanical displacements and electric potential. This generalized method is able to account for mass loading effects which is absent in the effective permittivity approach. However, the calculation is numerically intensive and may lead to numerical instabilities when solving for both the eigenvalues and eigenvectors simultaneously. In this work, the general eigenvalue problem was modified to eliminate the numerical instabilities in the solving procedure. An algorithm is also presented to select the proper eigenvalues rapidly to facilitate analysis for all types of acoustic propagation. The 4 x 4 Green's functions and effective permittivities were calculated for materials supporting Rayleigh, leaky, and leaky longitudinal waves as demonstration of the method.

  10. A suggestion of a new method for the calculation of the coating thickness in continuous hot-dip galvanizing

    Energy Technology Data Exchange (ETDEWEB)

    Jo, C. M.; Kwon, Y. D.; Kwon, S. B. [Kyungpook National University, Daegu (Korea, Republic of); Kim, G. Y. [POSCO Technical Research laboratories, Gumgo-dong (Korea, Republic of)


    It is known that the distributions of the impinging pressure gradient and the shear stress at the strip surface play a decisive key role in the decision of the coating thickness in hot-dip galvanizing. So, to predict the exact coating thickness, it is essential that the distributions of the impinging wall jet pressure and the shear stress acting between the liquid film and jet stream are measured (or calculated) exactly for each specific coating condition. So far, to obtain the impinging wall jet pressure, it was assumed that the jet issuing from an air-knife is similar to the Hiemenz plane stagnation flow, and the wall shear stress could be predicted by an equation using the assumption of a non-negative Gaussian profile in impinging wall jet pressure in general, so that it cannot be reliable for some impinging wall jet regions and nozzle systems intrinsically. Nevertheless, one cannot find a suitable method to cope with the difficulties in measuring/calculating of the shear stress and the impinging wall jet pressure. Such a difficulty which will cause an inaccuracy in the coating thickness prediction. With these connections, in the present study, we suggest a new method named as a two-step calculation method to calculate the final coating thickness, which consists of the air jet analysis and coating thickness calculation. And, from the comparison of the results one may confirm the validation of the new suggested method.

  11. Method of calculating tsunami travel times in the Andaman Sea region. (United States)

    Kietpawpan, Monte; Visuthismajarn, Parichart; Tanavud, Charlchai; Robson, Mark G


    A new model to calculate tsunami travel times in the Andaman Sea region has been developed. The model specifically provides more accurate travel time estimates for tsunamis propagating to Patong Beach on the west coast of Phuket, Thailand. More generally, the model provides better understanding of the influence of the accuracy and resolution of bathymetry data on the accuracy of travel time calculations. The dynamic model is based on solitary wave theory, and a lookup function is used to perform bilinear interpolation of bathymetry along the ray trajectory. The model was calibrated and verified using data from an echosounder record, tsunami photographs, satellite altimetry records, and eyewitness accounts of the tsunami on 26 December 2004. Time differences for 12 representative targets in the Andaman Sea and the Indian Ocean regions were calculated. The model demonstrated satisfactory time differences (<2 min/h), despite the use of low resolution bathymetry (ETOPO2v2). To improve accuracy, the dynamics of wave elevation and a velocity correction term must be considered, particularly for calculations in the nearshore region.

  12. A Method for Deriving Tone Noise Information from CFD Calculations on the Aeroengine Fan Stage (United States)


    Part B - Monitoring and Management of Gas Turbine Fleets for Extended Life and Reduced Costs [Les mecanismes vieillissants et le controle] [Symposium...irrotational case (equs 16 to 19), but with V -u instead of uz,, and the new definitions of f’, fds. V -u can be calculated directly from the CFD solution

  13. 40 CFR 86.166-12 - Method for calculating emissions due to air conditioning leakage. (United States)


    ... to air conditioning leakage. 86.166-12 Section 86.166-12 Protection of Environment ENVIRONMENTAL... for calculating emissions due to air conditioning leakage. This section describes procedures used to determine a refrigerant leakage rate in grams per year from vehicle-based air conditioning units. The...

  14. A Fast Time-Delay Calculation Method in Through-Wall-Radar Detection Scenario

    Directory of Open Access Journals (Sweden)

    Zhang Qi


    Full Text Available In TWR (Through Wall Radar signal processing procedure, time delay estimation is one of the key steps in target localization and high resolution imaging. In time domain imaging procedure such as back projection imaging algorithm, round trip propagation time delay at the path of “transmitter-target-receiver” needs to be calculated for each pixel in imaging region. In typical TWR scenario, transmitter and receiver are at one side and targets at the other side of a wall. Based on two-dimensional searching algorithm or solving two variables equation of four times, traditional time delay calculation algorithms are complex and time consuming, and cannot be used to real-time imaging procedure. In this paper, a new fast time-delay (FTD algorithm is presented. Because of that incident angle at one side equals to refracting angle at the other side, an equation of lateral distance through the wall can be established. By solving this equation, the lateral distance can be obtained and total propagation time delay can be calculated subsequently. Through processing simulation data, the result shows that new algorithm can be applied effectively to real-time time-delay calculation in TWR signal processing.

  15. A Method of Calculating the Interaction Energy between Particles in Minerals Flotation

    Directory of Open Access Journals (Sweden)

    J. Yao


    Full Text Available Extended-DLVO (Derjaguin-Landau-Verwey-Overbeek theory is applied to calculating the interaction energy between particles in flotation process in the paper. This study investigates and compares the floatability of magnesite, dolomite, serpentine, and quartz in single mineral flotation and artificial mixture flotation with DDA as collector. The results showed that when the pH, dissolved ions, and competitive adsorption had a minor influence on their floatability, fine magnesite and dolomite largely decreased the recovery of quartz. SEM analysis on the flotation products demonstrated severe masking of fine particles on the surface of quartz. The Extended-DLVO theory was applied to calculate the interaction energy between the minerals, and the results showed that the interaction forces between magnesite and quartz, serpentine and quartz, and dolomite and quartz were attractive; therefore, fine magnesite, serpentine, and dolomite particles are easily masked on the surface of quartz. The calculation results agree with the experiment results and explain the mechanism of particles interaction and the reasons for the inconsistency in single mineral flotation and actual ore flotation. The particles interaction behavior is important in flotation process, and the interaction energy calculation is helpful for evaluating this behavior.

  16. Centrifugal pump’s impeller optimization using methods of calculation hydrodynamics (United States)

    Grigoriev, S.; Mayorov, S.; Polyakov, R.


    The paper features the results of the fluid flow calculation in the channels of varying geometry of the centrifugal pump for the service water in the methanol production chain. Modeling of the flow in ANSYS CFX allowed developing recommendations on adjusting the impeller’s profile, significantly decrease the cavitation wear and increase the lifetime by several times.

  17. Method to calculate additional ramps explicity (CARE) in quantitative risk analysis for road tunnels

    NARCIS (Netherlands)

    Nelisse, R.M.L.; Vrouwenvelder, A.C.W.M.


    Article 13 of the EU Directive on minimum safety requirements for tunnels in the Trans-European Road Network states that a risk analysis, where necessary, shall be carried out. In the Netherlands, the risk of decease for road users in a tunnel (internal risk) is calculated with a model for

  18. A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants (United States)

    Vargas, Francisco M.


    The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

  19. Current evaluation of dose rate calculation - analytical method; Visao atual do calculo de dose - metodo analitico

    Energy Technology Data Exchange (ETDEWEB)

    Tello, Marcos [Pontificia Univ. Catolica do Rio Grande do Sul, Porto Alegre, RS (Brazil). Grupo de Compatibilidade Eletromagnetica; Vilhena, Marco Tulio [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Programa de Pos-graduacao em Engenharia Metalurgica e dos Materiais


    The accuracy of the dose calculations based on pencil beam formulas such as Fokker-Plank equations and Fermi equations for charged particle transport are studied and a methodology to solve the Boltzmann transport equation is suggested 4 refs., 3 figs., 1 tab.

  20. Calculation of reaction forces in the boiler supports using the method of equivalent stiffness of membrane wall. (United States)

    Sertić, Josip; Kozak, Dražan; Samardžić, Ivan


    The values of reaction forces in the boiler supports are the basis for the dimensioning of bearing steel structure of steam boiler. In this paper, the application of the method of equivalent stiffness of membrane wall is proposed for the calculation of reaction forces. The method of equalizing displacement, as the method of homogenization of membrane wall stiffness, was applied. On the example of "Milano" boiler, using the finite element method, the calculation of reactions in the supports for the real geometry discretized by the shell finite element was made. The second calculation was performed with the assumption of ideal stiffness of membrane walls and the third using the method of equivalent stiffness of membrane wall. In the third case, the membrane walls are approximated by the equivalent orthotropic plate. The approximation of membrane wall stiffness is achieved using the elasticity matrix of equivalent orthotropic plate at the level of finite element. The obtained results were compared, and the advantages of using the method of equivalent stiffness of membrane wall for the calculation of reactions in the boiler supports were emphasized.

  1. Calculation of Reaction Forces in the Boiler Supports Using the Method of Equivalent Stiffness of Membrane Wall

    Directory of Open Access Journals (Sweden)

    Josip Sertić


    Full Text Available The values of reaction forces in the boiler supports are the basis for the dimensioning of bearing steel structure of steam boiler. In this paper, the application of the method of equivalent stiffness of membrane wall is proposed for the calculation of reaction forces. The method of equalizing displacement, as the method of homogenization of membrane wall stiffness, was applied. On the example of “Milano” boiler, using the finite element method, the calculation of reactions in the supports for the real geometry discretized by the shell finite element was made. The second calculation was performed with the assumption of ideal stiffness of membrane walls and the third using the method of equivalent stiffness of membrane wall. In the third case, the membrane walls are approximated by the equivalent orthotropic plate. The approximation of membrane wall stiffness is achieved using the elasticity matrix of equivalent orthotropic plate at the level of finite element. The obtained results were compared, and the advantages of using the method of equivalent stiffness of membrane wall for the calculation of reactions in the boiler supports were emphasized.

  2. The effective atomic numbers of some biomolecules calculated by two methods: A comparative study

    DEFF Research Database (Denmark)

    Manohara, S.R.; Hanagodimath, S.M.; Gerward, Leif


    sections (WinXCom). The results of the two methods are compared and discussed. It is shown that for all biomolecules the direct method gives larger values of Z(eff) than the interpolation method, in particular at low energies (1-100 keV) At medium energies (0.1-5 MeV), Z(eff) for both methods is about...


    Directory of Open Access Journals (Sweden)

    L. V. Boroukhova


    Full Text Available The article considers the ways of optimizing the existing calculation procedure for the heat input through infilling the area lights. While maintaining public buildings with large areas of translucent structures during the warm season, it is possible to encounter the premises overheat due to a large volume of incorrectly accounted in the heat balance heat input from the solar irradiation. The calculation procedure presently in use in the Republic of Belarus does not account for diversity of the existing forms of glazing employed in construction and needs revision. The authors adduce and analyze the heat-input calculation principles from solar irradiation through translucent structures applied in designing ventilation and air-conditioning systems in Belarus, FRG and USA, and make comparisons between them. Based on the analysis, they establish the ways of optimizing the existing heat-input calculation procedure. Firstly, on account of small geographical latitude difference it is possible to average the flows of direct and dispersed solar irradiation over the territory of Belarus. Secondly, in calculation it is proposed to discard use of heat fluxes of the solar irradiation that passed through the single glazing and to utilize the fluxes falling onto the surface. Therefore, the paper considers the notion of the solar factor of glazing and offers an expression for determining the radiative heat-input component from the solar irradiance appreciating the heat fluxes falling onto the surface. The authors consider the variants of decreasing amount of heat entering the premises through the area lights: glazing type optimal choice, engineering apertures with certain ratio of dimensions, and the use of out-of-door solar protection. 

  4. Methods for calculation of undelivered electricity in medium voltage network that is not integrated into the remote control system

    Directory of Open Access Journals (Sweden)

    Vrcelj Nada


    Full Text Available The method is based on data obtained from the so-called. hand-held measuring current at 10 kV voltage level and from reports of outages at reclosers that are installed in a part of network that is observed. At first, is calculates the electrical load of the main distribution power lines, and then simulates the corresponding power flow and calculates the undelivered electricity. The method was applied to parts of the network PD ED Belgrade that are not in the remote control system and is developed for the purpose of considering the effects of automation in the 10 kV PD ED Belgrade.

  5. Seasonal performance calculation for residential heat pumps with combined space heating and hot water production (FHBB method)

    Energy Technology Data Exchange (ETDEWEB)

    Wemhoener, C.; Afjei, Th


    This final report for the Swiss Federal Office of Energy (SFOE) presents the results of work done at the University of Applied Sciences Basel, in Muttenz, Switzerland, on the development of a simple method of calculating the seasonal performance of residential heat pumps that are used to simultaneously provide heat for both space heating and hot water preparation. The report reviews the 'state of the art' concerning calculation methods and existing standards and discusses the shortcomings of some of these methods as a basis for the further development. The principles of the method proposed are explained and the calculation steps involved are described. Sources for base-data for the individual calculation steps are described, such as meteorological data, heat-source temperature, heating and hot water demand and the coefficient of performance of the heat pumps used. Also, heat losses due to cyclic operation, test procedures and factors for simultaneous operation are discussed, whereby both theoretical values and results from simulations are presented. Finally, the method is applied to two sample systems.

  6. Nuclear mass formula with shell energies calculated by a new method

    CERN Document Server

    Koura, H; Tachibana, T; Yamada, M


    A nuclear mass formula is constructed which is composed of two parts, one describing the general trend of the masses as a function of Z and N and the other representing deviations of individual masses from this general trend. These deviations are referred to as shell energies in a broad sense. The shell energies of spherical nuclei are calculated with use of a spherical single-particle potential. The shell energies of deformed nuclei consist of intrinsic shell energies and average deformation energies. The intrinsic shell energy of a deformed nucleus is calculated from the shell energies of appropriate spherical nuclei by treating the deformed nucleus as a superposition of spherical nuclei. The obtained mass formula is applicable to any nucleus with Z>=2 and N>=2 . The root-mean-square deviation from experimentally known masses is 0.68 MeV.

  7. A New Efficient Method for Calculation of Frenkel Exciton Parameters in Molecular Aggregates

    CERN Document Server

    Plötz, Per-Arno; Kühn, Oliver


    The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e. monomeric excitation energies and Coulomb couplings between transition densities, can be efficiently calculated using time-dependent tight-binding-based density functional theory (TD-DFTB). Specifically, Coulomb couplings are expressed in terms of self-consistently determined Mulliken transition charges. The determination of the sign of the coupling requires an additional super-molecule calculation. The approach is applied to two dimer systems. First, formaldehyde oxime for which a detailed comparison with standard DFT using the B3LYP and the PBE functionals is provided. Second, the Coulomb coupling is explored in dependence on the intermolecular coordinates for a perylene bisimide dimer. This provides structural evidence for the previously observed biphasic aggregation behavior...

  8. Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations (United States)

    Cui, Qiang; Karplus, Martin


    Analytical second derivatives for combined QM/MM calculations have been formulated and implemented in the CHARMM program interfaced with the ab initio quantum mechanical GAMESS and CADPAC programs. This makes possible evaluation of vibrational frequencies and infrared intensities in large systems that cannot be treated effectively by QM or MM alone; examples are polarizable molecules in solution and substrates or transition states in enzymes. Test calculations on a number of systems, including formamide in water, butanol, a model transition state structure for triosephosphate isomerase and the active site model of myoglobin, show that the MM description of the environment can capture much of its polarization effects on the QM region. Thus the implementation of analytical second derivatives within the QM/MM framework has considerable potential for the study of large systems.

  9. Method of experimental and calculation determination of dissipative properties of carbon (United States)

    Kazakova, Olga I.; Smolin, Igor Yu.; Bezmozgiy, Iosif M.


    This paper describes the process of definition of relations between the damping ratio and strain/state levels in a material. For these purposes, the experimental-calculation approach was applied. The experimental research was performed on plane composite specimens. The tests were accompanied by finite element modeling using the ANSYS software. Optimization was used as a tool for FEM property setting and for finding the above-mentioned relations. A difference between the calculation and experimental results was accepted as objective functions of this optimization. The optimization cycle was implemented using the pSeven DATADVANCE software platform. The developed approach makes it possible to determine the relations between the damping ratio and strain/state levels in the material, which can be used for computer modeling of the structure response under dynamic loading.

  10. A Comparison of Bulk Aerodynamic Methods for Calculating Air-Sea Flux

    National Research Council Canada - National Science Library

    Eleuterio, Daniel


    The Louis et al. (1982) bulk aerodynamic method for air-sea flux estimates is currently used in mesoscale models such as COAMPS, while the TOGA-COARE method is a state of the art flux parameterization involving recent...

  11. A Direct Simulation Method for Calculating Multiple-hit Vulnerability of Aircraft with Overlapping Components

    National Research Council Canada - National Science Library

    Pei Yang Song Bifeng Han Qing Ou Baiyu


    .... In this method, random method is adopted to produce the multiple-hit locations and Bernoulli trial is used to determine the kill or no kill of each component hit by one shot line, and kill tree...

  12. Numerical solver for first-principles transport calculation based on real-space finite-difference method (United States)

    Iwase, Shigeru; Hoshi, Takeo; Ono, Tomoya


    We propose an efficient procedure to obtain Green's functions by combining the shifted conjugate orthogonal conjugate gradient (shifted COCG) method with the nonequilibrium Green's function (NEGF) method based on a real-space finite-difference (RSFD) approach. The bottleneck of the computation in the NEGF scheme is matrix inversion of the Hamiltonian including the self-energy terms of electrodes to obtain the perturbed Green's function in the transition region. This procedure first computes unperturbed Green's functions and calculates perturbed Green's functions from the unperturbed ones using a mathematically strict relation. Since the matrices to be inverted to obtain the unperturbed Green's functions are sparse, complex-symmetric, and shifted for a given set of sampling energy points, we can use the shifted COCG method, in which once the Green's function for a reference energy point has been calculated the Green's functions for the other energy points can be obtained with a moderate computational cost. We calculate the transport properties of a C60@(10,10) carbon nanotube (CNT) peapod suspended by (10,10)CNTs as an example of a large-scale transport calculation. The proposed scheme opens the possibility of performing large-scale RSFD-NEGF transport calculations using massively parallel computers without the loss of accuracy originating from the incompleteness of the localized basis set.

  13. Transport theory calculation for a heterogeneous multi-assembly problem by characteristics method with direct neutron path linking technique

    Energy Technology Data Exchange (ETDEWEB)

    Kosaka, Shinya; Saji, Etsuro [In-Core Fuel Management System Department, Toden Software, Inc., Tokyo (Japan)


    A characteristics transport theory code, CHAPLET, has been developed for the purpose of making it practical to perform a whole LWR core calculation with the same level of calculational model and accuracy as that of an ordinary single assembly calculation. The characteristics routine employs the CACTUS algorithm for drawing ray tracing lines, which assists the two key features of the flux solution in the CHAPLET code. One is the direct neutron path linking (DNPL) technique which strictly connects angular fluxes at each assembly interface in the flux solution separated between assemblies. Another is to reduce the required memory storage by sharing the data related to ray tracing among assemblies with the same configuration. For faster computation, the coarse mesh rebalance (CMR) method and the Aitken method were incorporated in the code and the combined use of both methods showed the most promising acceleration performance among the trials. In addition, the parallelization of the flux solution was attempted, resulting in a significant reduction in the wall-clock time of the calculation. By all these efforts, coupled with the results of many verification studies, a whole LWR core heterogeneous transport theory calculation finally became practical. CHAPLET is thought to be a useful tool which can produce the reference solutions for analyses of an LWR (author)

  14. New calculation method to solve moisture balance in the room with regenerator heat recovery and infiltration

    DEFF Research Database (Denmark)

    Pomianowski, Michal Zbigniew; Heiselberg, Per; Drivsholm, Christian


    time of the regenerator and consequently might be evaporated in the next cycle back to the building and cause elevated humidity conditions in the indoor spaces. Due to the fact that the traditionally used dilution equation must not be used to solve moisture balance in the room with regenerator heat....... Theoretical calculations indicate that the ability of a ventilation system with regenerator to remove moisture from the room is very dependent on moisture loads in the room, air change rate, and infiltration rate....

  15. Approximate Method of Calculating Forces on Rudder During Ship Sailing on a Shipping Route

    Directory of Open Access Journals (Sweden)

    K. Zelazny


    Full Text Available Service speed of a ship in real weather conditions is a basic design parameter. Forecasting of this speed at preliminary design stage is made difficult by the lack of simple but at the same accurate models of forces acting upon a ship sailing on a preset shipping route. The article presents a model for calculating forces and moment on plane rudder, useful for forecasting of ship service speed at preliminary stages of ship design.

  16. A Method of Calculating the Interaction Energy between Particles in Minerals Flotation


    Yao, J.; Han, H.; Hou, Y.; Gong, E; Yin, W.


    Extended-DLVO (Derjaguin-Landau-Verwey-Overbeek) theory is applied to calculating the interaction energy between particles in flotation process in the paper. This study investigates and compares the floatability of magnesite, dolomite, serpentine, and quartz in single mineral flotation and artificial mixture flotation with DDA as collector. The results showed that when the pH, dissolved ions, and competitive adsorption had a minor influence on their floatability, fine magnesite and dolomite l...

  17. Research on the Calculation Method of Internal Force of Combined Energy Dissipation Shed-tunnel Roof (United States)

    Liao, Fiao; Meng, Deyu; Yang, Zhiyong; Wang, He; Wu, Ranjie


    The paper studied on the internal force calculation process of roof of the combined energy dissipation shed-tunnel through using the theory of thin plates, the theory of structural dynamics and coordinated deformation theory, the paper taked the top slab as one-way slab, used the heavy series theory to study the equation, and got the internal force analytical solution under the action of a rockfall impact. The research results can provide reference for shed-tunnel structure design.

  18. Software abstractions and computational issues in parallel structure adaptive mesh methods for electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.


    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradient with FAC multigrid preconditioning. We have parallelized our solver using an object- oriented adaptive mesh refinement framework.

  19. Processing digital images and calculation of beam emittance (pepper-pot method for the Krion source) (United States)

    Alexandrov, V. S.; Donets, E. E.; Nyukhalova, E. V.; Kaminsky, A. K.; Sedykh, S. N.; Tuzikov, A. V.; Philippov, A. V.


    Programs for the pre-processing of photographs of beam images on the mask based on Wolfram Mathematica and Origin software are described. Angles of rotation around the axis and in the vertical plane are taken into account in the generation of the file with image coordinates. Results of the emittance calculation by the Pep_emit program written in Visual Basic using the generated file in the test mode are presented.

  20. Method of calculation of tanks forced ventilation from the remnants of liquid products

    Directory of Open Access Journals (Sweden)

    С. О. Пузік


    Full Text Available The advantages of gasoline compared to other petroleum products in terms of feasibility of their research. Calculations of the duration of ventilation and changes in the concentration of vapors of gasoline remains in the gas space of the vertical tank with a capacity of 1000 m3 (RUS-1000. Nomogram constructed for the quantitative forecast available liquid balances petrol A-95 and the time duration ventylyaiyi RUS-1000 from the remnants of the petrol

  1. Numerical method and calculation of two-phase swirling flows with rigid particles for technical applications

    Directory of Open Access Journals (Sweden)

    Akhmetov Vadim


    Full Text Available Swirling flow with particle deposition effects at the lateral surface is numerically investigated. The flow field calculation results have been obtained as the solutions of the Navier-Stokes equations. Various flow regimes with the formation of axial recirculation zones are presented. The convection-diffusion model is used for the determination of the flow particle concentration and the formation of typical sedimentation zones.

  2. A new method for calculating gas content of coal reservoirs with consideration of a micro-pore overpressure environment

    Directory of Open Access Journals (Sweden)

    Jinxing Song


    Full Text Available When the gas content of a coal reservoir is calculated, the reservoir pressure measured by well logging and well testing is generally used for inversion calculation instead of gas pressure. However, the calculation result is not accurate because the reservoir pressure is not equal to the gas pressure in overpressure environments. In this paper, coal samples of different ranks in Shanxi and Henan are collected for testing the capillary pressure of coal pores. Based on the formation process of CBM reservoirs and the hydrocarbon generation and expulsion history of coal beds, the forming mechanisms of micro-pore overpressure environments in coal reservoirs were analyzed. Accordingly, a new method for calculating the gas content of coal reservoirs with consideration of a micro-pore overpressure environment was developed. And it was used to calculate the gas content of No. 1 coal bed of the 2nd member of Lower Permian Shanxi Fm in the Zhongmacun Coal Mine in Jiaozuo, Henan. It is indicated that during the formation and evolution of coals, some solid organic matters were converted into gas and water, and gas–water contact is surely formed in pores. In the end, capillary pressure is generated, so the gas pressure in micro-pores is much higher than the hydrostatic column pressure, which results in a micro-pore overpressure environment. Under such an environment, gas pressure is higher than reservoir pressure, so the gas content of coal reservoirs calculated previously based on the conventional reservoir pressure evaluation are usually underestimated. It is also found that the micro-pore overpressure environment exerts a dominating effect on the CBM content calculation of 3–100 nm pores, especially that of 3–10 nm pores, but a little effect on that of pores >100 nm. In conclusion, this new method clarifies the pressure environment of CBM gas reservoirs, thereby ensuring the calculation accuracy of gas content of coal reservoirs.

  3. Fast calculation of the electrostatic potential in ionic crystals by direct summation method (United States)

    Gellé, Alain; Lepetit, Marie-Bernadette


    An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of Evjen's method. It takes advantage of a general analysis of the potential convergence in real space. Indeed, we show that the series convergence is exponential as a function of the number of canceled multipolar moments in the unit cell. The method proposed in this work reaches such an exponential convergence rate. Its efficiency is comparable to Ewald's method. However, unlike the latter, it uses only simple algebraic functions.

  4. Modern methods for calculations of photoionization and electron impact ionization of two-electron atoms and molecules

    CERN Document Server

    Serov, Vladislav V; Sergeeva, Tatiana A; Vinitsky, Sergue I


    A review of some recently developed methods of calculating multiple differential cross-sections of photoionization and electron impactionization of atoms and molecules having two active electrons is presented. The methods imply original approaches to calculating three-particle Coulomb wave functions. The external complex scaling method and the formalism of the Schroedinger equation with a source in the right-hand side are considered. Efficiency of the time-dependent approaches to the scattering problem, such as the paraxial approximation and the time-dependent scaling, is demonstrated. An original numerical method elaborated by the authors for solving the 6D Schroedinger equation for an atom with two active electrons, based on the Chang-Fano transformation and the discrete variable representation, is formulated. Basing on numerical simulations, the threshold behavior of angular distributions of two-electron photoionization of the negative hydrogen ion and helium atom, and multiple differential cross-sections ...

  5. Feasibility of MR-only proton dose calculations for prostate cancer radiotherapy using a commercial pseudo-CT generation method

    NARCIS (Netherlands)

    Maspero, Matteo; Van den Berg, Cornelis A T|info:eu-repo/dai/nl/304817422; Landry, Guillaume; Belka, Claus; Parodi, Katia; Seevinck, Peter R|info:eu-repo/dai/nl/304821039; Raaymakers, Bas W|info:eu-repo/dai/nl/229639410; Kurz, Christopher


    A magnetic resonance (MR)-only radiotherapy workflow can reduce cost, radiation exposure and uncertainties introduced by CT-MRI registration. A crucial prerequisite is generating the so called pseudo-CT (pCT) images for accurate dose calculation and planning. Many pCT generation methods have been


    The report presents the theoretical development of a method for calculating the incompressible turbulent boundary layer based on the ’ law of the wall...8217 and the ’ law of the wake.’ This development was carried out to provide a more rigorous solution of the boundary-layer equations for turbulent flow

  7. Finite element calculations for aerodynamic coefficients of a 3-dimensional body in subsonic flow using Green's function method (United States)

    Yanagizawa, Mitsunori; Kikuchi, Kazuo


    An accurate method for evaluating the derivatives along circular paths on the surface is proposed. Calculations are made on various practical configurations such as wing-body combinations, tandem wings, wings with dihedral angles at sideslip, ground effects, interference between a sphere and wind tunnel, etc. Comparisons with experiment show good agreement.

  8. van der Waals forces: Accurate calculation and assessment of approximate methods in dielectric nanocolloids up to 16 nm. (United States)

    Kim, Hye-Young; Kent, P R C


    A microscopic method is used to calculate the van der Waals (VDW) forces between large nanocolloids. We assess the reliability of predictions derived from the most commonly used macroscopic method in practice, the Dzyaloshinskii-Lifshitz-Pitaevskii (DLP) theory combined with the Derjaguin approximation, by calculating the VDW interactions using the "coupled dipole method" (CDM). The CDM, which has demonstrated its ability to calculate VDW interactions for small nanoclusters, accounts for all many-body forces, and it does not assume a continuous, homogeneous dielectric function in each material. It is shown that, out of three explored, one of the routinely assumed properties ("small-separation dominance") of VDW forces predicted from the macroscopic method is generally applicable for large spherical dielectric nanoclusters of diameter 16 nm allowing much more efficient CDM calculations. The failure of two other routinely assumed properties, "infinite-depth approximation" and "sphere-cube analogy," demonstrates that the effect of finite-size and shape is important in nanocolloid systems even at the large size of 16 nm.

  9. A comparison of methods for calculating NMR cross-relaxation rates (NOESY and ROESY intensities) in small peptides

    NARCIS (Netherlands)

    Feenstra, K.A; Peter, C.; Scheek, R.M.; Gunsteren, W.F.van; Mark, A.E.

    Three methods for calculating nuclear magnetic resonance cross-relaxation rates from molecular dynamics simulations of small flexible molecules have been compared in terms of their ability to reproduce relaxation data obtained experimentally and to produce consistent descriptions of the system. The

  10. GPU-Q-J, a fast method for calculating root mean square deviation (RMSD after optimal superposition

    Directory of Open Access Journals (Sweden)

    Guerquin Michal


    Full Text Available Abstract Background Calculation of the root mean square deviation (RMSD between the atomic coordinates of two optimally superposed structures is a basic component of structural comparison techniques. We describe a quaternion based method, GPU-Q-J, that is stable with single precision calculations and suitable for graphics processor units (GPUs. The application was implemented on an ATI 4770 graphics card in C/C++ and Brook+ in Linux where it was 260 to 760 times faster than existing unoptimized CPU methods. Source code is available from the Compbio website or from the author LHH. Findings The Nutritious Rice for the World Project (NRW on World Community Grid predicted de novo, the structures of over 62,000 small proteins and protein domains returning a total of 10 billion candidate structures. Clustering ensembles of structures on this scale requires calculation of large similarity matrices consisting of RMSDs between each pair of structures in the set. As a real-world test, we calculated the matrices for 6 different ensembles from NRW. The GPU method was 260 times faster that the fastest existing CPU based method and over 500 times faster than the method that had been previously used. Conclusions GPU-Q-J is a significant advance over previous CPU methods. It relieves a major bottleneck in the clustering of large numbers of structures for NRW. It also has applications in structure comparison methods that involve multiple superposition and RMSD determination steps, particularly when such methods are applied on a proteome and genome wide scale.

  11. GPU-Q-J, a fast method for calculating root mean square deviation (RMSD) after optimal superposition. (United States)

    Hung, Ling-Hong; Guerquin, Michal; Samudrala, Ram


    Calculation of the root mean square deviation (RMSD) between the atomic coordinates of two optimally superposed structures is a basic component of structural comparison techniques. We describe a quaternion based method, GPU-Q-J, that is stable with single precision calculations and suitable for graphics processor units (GPUs). The application was implemented on an ATI 4770 graphics card in C/C++ and Brook+ in Linux where it was 260 to 760 times faster than existing unoptimized CPU methods. Source code is available from the Compbio website or from the author LHH. The Nutritious Rice for the World Project (NRW) on World Community Grid predicted de novo, the structures of over 62,000 small proteins and protein domains returning a total of 10 billion candidate structures. Clustering ensembles of structures on this scale requires calculation of large similarity matrices consisting of RMSDs between each pair of structures in the set. As a real-world test, we calculated the matrices for 6 different ensembles from NRW. The GPU method was 260 times faster that the fastest existing CPU based method and over 500 times faster than the method that had been previously used. GPU-Q-J is a significant advance over previous CPU methods. It relieves a major bottleneck in the clustering of large numbers of structures for NRW. It also has applications in structure comparison methods that involve multiple superposition and RMSD determination steps, particularly when such methods are applied on a proteome and genome wide scale.

  12. A First Principle Calculation of Full-Heusler Alloy Co2TiAl: LSDA+U Method


    Rai, D. P.; Thapa, R.K.


    We performed the structure optimization of Co2TiAl based on the generalized gradient approximation (GGA) and linearized augmented plane wave (LAPW) method. The calculation of electronic structure was based on the full-potential linear augmented plane wave (FP-LAPW) method and local spin density approximation exchange correlation LSDA+U. We also studied the impact of the Hubbard potential or onsite Coulomb repulsion (U) on electronic structure; the values are varied within reasonable limits to...

  13. Feasibility study of context-awareness device Comfort calculation methods and their application to comfort-based access control

    DEFF Research Database (Denmark)

    Guo, Jingjing; Jensen, Christian D.; Ma, Jianfeng


    , which captures a device's ability to secure and reason about its environment. Specifically, we study the feasibility of two device comfort calculation methods we proposed in previous work. We do trace driven simulations based on a large body of sensed data from mobile devices in the real world...... enforcement framework and show how to enforce our two methods using an existing security policy specification language....

  14. A Simplified Method for Calculating Propeller Thrust Decrease for a Ship Sailing on a Given Shipping Lane

    Directory of Open Access Journals (Sweden)

    Zelazny Katarzyna


    Full Text Available During ship sailing on rough water, relative ship motions can be observed which make the propeller emerge from the water, and decrease its thrust as a consequence. The article presents a simplified method for calculating the thrust decrease and the time of propeller emergence from water for the ship on a regular an irregular wave. The method can be used for predicting the operating speed of the ship on a given shipping lane.

  15. First-principles method for high-$Q$ photonic crystal cavity mode calculations

    CERN Document Server

    Mahmoodian, Sahand; Poulton, Christopher G; Dossou, Kokou B; Botten, Lindsay C; McPhedran, Ross C; de Sterke, C Martijn


    We present a first-principles theory to compute radiation properties of ultra-high quality factor photonic crystal (PC) cavities using a basis of bound PC waveguide states. This method is used to compute the far-field radiation pattern and quality factor of cavity modes $\\sim 100$ times more rapidly than conventional finite-difference time domain methods. Our method provides a simple rule for engineering the PC cavity far-field radiation pattern in high $Q$ cavities.

  16. A computer-based method for precise detection and calculation of affected skin areas

    DEFF Research Database (Denmark)

    Henriksen, Sille Mølvig; Nybing, Janus Damm; Bouert, Rasmus


    BACKGROUND: The aim of this study was to describe and validate a method to obtain reproducible and comparable results concerning extension of a specific skin area, unaffected by individual differences in body surface area. METHODS: A phantom simulating the human torso was equipped with three irre....... The presented method can be of help when documenting psoriasis and other dermatologic conditions as well as when exploring the effects of new types and variations of ultrasound-guided peripheral nerve blocks - especially in study volunteers....

  17. Cancer Patients’ Survival: Standard Calculation Methods And Some Considerations Regarding Their Interpretation

    Directory of Open Access Journals (Sweden)

    Zadnik Vesna


    Full Text Available Cancer patients’ survival is an extremely important but complex indicator for assessing regional or global inequalities in diagnosis practices and clinical management of cancer patients. The population-based cancer survival comparisons are available through international projects (i.e. CONCORD, EUROCARE, OECD Health Reports and online systems (SEER, NORDCAN, SLORA. In our research we aimed to show that noticeable differences in cancer patients’ survival may not always reflect the real inequalities in cancer care, but can also appear due to variations in the applied methodology for relative survival calculation.

  18. Calculating method for confinement time and charge distribution of ions in electron cyclotron resonance sources

    Energy Technology Data Exchange (ETDEWEB)

    Dougar-Jabon, V.D. [Escuela de Fisica, Universidad Industrial de Santander, A.A. 678, Bucaramanga (Colombia); Umnov, A.M. [Russian Friendship University, 117198 Moscow (Russia); Kutner, V.B. [Joint Institute for Nuclear Research, Dubna (Russia)


    It is common knowledge that the electrostatic pit in a core plasma of electron cyclotron resonance sources exerts strict control over generation of ions in high charge states. This work is aimed at finding a dependence of the lifetime of ions on their charge states in the core region and to elaborate a numerical model of ion charge dispersion not only for the core plasmas but for extracted beams as well. The calculated data are in good agreement with the experimental results on charge distributions and magnitudes for currents of beams extracted from the 14 GHz DECRIS source. {copyright} {ital 1996 American Institute of Physics.}

  19. Flat histogram diagrammatic Monte Carlo method: calculation of the Green's function in imaginary time. (United States)

    Diamantis, Nikolaos G; Manousakis, Efstratios


    The diagrammatic Monte Carlo (DiagMC) method is a numerical technique which samples the entire diagrammatic series of the Green's function in quantum many-body systems. In this work, we incorporate the flat histogram principle in the diagrammatic Monte Carlo method, and we term the improved version the "flat histogram diagrammatic Monte Carlo" method. We demonstrate the superiority of this method over the standard DiagMC in extracting the long-imaginary-time behavior of the Green's function, without incorporating any a priori knowledge about this function, by applying the technique to the polaron problem.

  20. A method for improving the calculation accuracy of acid-base constants by inverse gas chromatography. (United States)

    Shi, Baoli; Qi, Dawei


    In this paper, studies were conducted in order to improve the calculation accuracy of acid-base constants measured by inverse gas chromatography. The conventional a·(γ(d)(l))(0.5) parameters of DCM (dichloromethane), TCM (trichloromethane), and EtAcet (ethyl acetate) were corrected as 185, 212, and 235 Å(2)(mJ/m(2))(0.5) by analyzing the relationship between a·(γ(d)(l))(0.5) and the boiling temperature of the probe solvents, where a is molecular area and γ(l)(d) is surface dispersive free energy of the probe solvents, respectively. To validate the availability of the new a·(γ(d)(l))(0.5) values, the acid-base constants of polystyrene were measured. It was found that when the new a·(γ(d)(l))(0.5) parameters were adopted, the final linear fit degree for the plot of -ΔH(a)(s)/AN* versus DN/AN* was enhanced from 0.993 to 0.999, and the standard deviation was decreased from 0.344 to 0.156. In addition, the availability of general application to improving the calculation accuracy of acid-base constants with the new a·(γ(d)(l))(0.5) parameters was also proved with a mathematical justification. Copyright © 2012 Elsevier B.V. All rights reserved.

  1. Mean Blood Pressure Assessment during Post-Exercise: Result from Two Different Methods of Calculation

    Directory of Open Access Journals (Sweden)

    Gianmarco Sainas, Raffaele Milia, Girolamo Palazzolo, Gianfranco Ibba, Elisabetta Marongiu, Silvana Roberto, Virginia Pinna, Giovanna Ghiani, Filippo Tocco, Antonio Crisafulli


    Full Text Available At rest the proportion between systolic and diastolic periods of the cardiac cycle is about 1/3 and 2/3 respectively. Therefore, mean blood pressure (MBP is usually calculated with a standard formula (SF as follows: MBP = diastolic blood pressure (DBP + 1/3 [systolic blood pressure (SBP – DBP]. However, during exercise this proportion is lost because of tachycardia, which shortens diastole more than systole. We analysed the difference in MBP calculation between the SF and a corrected formula (CF which takes into account changes in the diastolic and systolic periods caused by exercise-induced tachycardia. Our hypothesis was that the SF potentially induce a systematic error in MBP assessment during recovery after exercise. Ten healthy males underwent two exercise-recovery tests on a cycle-ergometer at mild-moderate and moderate-heavy workloads. Hemodynamics and MBP were monitored for 30 minutes after exercise bouts. The main result was that the SF on average underestimated MBP by –4.1 mmHg with respect to the CF. Moreover, in the period immediately after exercise, when sustained tachycardia occurred, the difference between SF and CF was large (in the order of -20-30 mmHg. Likewise, a systematic error in systemic vascular resistance assessment was present. It was concluded that the SF introduces a substantial error in MBP estimation in the period immediately following effort. This equation should not be used in this situation.

  2. Acoustical contribution calculation and analysis of compressor shell based on acoustic transfer vector method (United States)

    Chen, Xiaol; Guo, Bei; Tuo, Jinliang; Zhou, Ruixin; Lu, Yang


    Nowadays, people are paying more and more attention to the noise reduction of household refrigerator compressor. This paper established a sound field bounded by compressor shell and ISO3744 standard field points. The Acoustic Transfer Vector (ATV) in the sound field radiated by a refrigerator compressor shell were calculated which fits the test result preferably. Then the compressor shell surface is divided into several parts. Based on Acoustic Transfer Vector approach, the sound pressure contribution to the field points and the sound power contribution to the sound field of each part were calculated. To obtain the noise radiation in the sound field, the sound pressure cloud charts were analyzed, and the contribution curves in different frequency of each part were acquired. Meanwhile, the sound power contribution of each part in different frequency was analyzed, to ensure those parts where contributes larger sound power. Through the analysis of acoustic contribution, those parts where radiate larger noise on the compressor shell were determined. This paper provides a credible and effective approach on the structure optimal design of refrigerator compressor shell, which is meaningful in the noise and vibration reduction.

  3. Calculating life years from transplant (LYFT): methods for kidney and kidney-pancreas candidates. (United States)

    Wolfe, R A; McCullough, K P; Schaubel, D E; Kalbfleisch, J D; Murray, S; Stegall, M D; Leichtman, A B


    The Organ Procurement and Transplantation Network (OPTN) Kidney Committee is considering a proposal for a new deceased donor kidney allocation system. Among the components under consideration is a strategy to rank candidates in part by the estimated incremental years of life that are expected to be achieved with a transplant from a specific available deceased donor, computed as the difference in expected median lifespan with that transplant compared with remaining on dialysis. This concept has been termed life years from transplant or LYFT. Median lifespans could be calculated, based on objective medical criteria, for each candidate when a deceased donor kidney becomes available, based on Cox regression models using current candidate and donor medical information. The distribution of the calculated LYFT scores for an average nonexpanded criteria donor kidney is similar across candidate sex, race/ethnicity, insurance status and, with the exception of diabetes, diagnosis. LYFT scores tend to be higher for younger candidates and lower for diabetics receiving a kidney-alone rather than a simultaneous kidney-pancreas transplant. Prioritizing candidates with higher LYFT scores for each available kidney could substantially increase total years of life among both transplant candidates and recipients. LYFT is also a powerful metric for assessing trends in allocation outcomes and for comparing alternative allocation systems.

  4. Finite Volume Numerical Methods for Aeroheating Rate Calculations from Infrared Thermographic Data (United States)

    Daryabeigi, Kamran; Berry, Scott A.; Horvath, Thomas J.; Nowak, Robert J.


    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.

  5. DSMC calculations for the delta wing. [Direct Simulation Monte Carlo method (United States)

    Celenligil, M. Cevdet; Moss, James N.


    Results are reported from three-dimensional direct simulation Monte Carlo (DSMC) computations, using a variable-hard-sphere molecular model, of hypersonic flow on a delta wing. The body-fitted grid is made up of deformed hexahedral cells divided into six tetrahedral subcells with well defined triangular faces; the simulation is carried out for 9000 time steps using 150,000 molecules. The uniform freestream conditions include M = 20.2, T = 13.32 K, rho = 0.00001729 kg/cu m, and T(wall) = 620 K, corresponding to lambda = 0.00153 m and Re = 14,000. The results are presented in graphs and briefly discussed. It is found that, as the flow expands supersonically around the leading edge, an attached leeside flow develops around the wing, and the near-surface density distribution has a maximum downstream from the stagnation point. Coefficients calculated include C(H) = 0.067, C(DP) = 0.178, C(DF) = 0.110, C(L) = 0.714, and C(D) = 1.089. The calculations required 56 h of CPU time on the NASA Langley Voyager CRAY-2 supercomputer.

  6. Stratosphere-troposphere exchange in an extratropical cyclone, calculated with a Lagrangian method

    Directory of Open Access Journals (Sweden)

    M. Sigmond

    Full Text Available A Lagrangian technique is developed and applied to calculate stratosphere-troposphere exchange in an extratropical cyclone. This exchange is computed from the potential vorticity or PV along trajectories, calculated from ECMWF circulation data. Special emphasis is put on the statistical significance of the results. The computed field of the cross-tropopause flux is dominated by elongated patterns of statistically significant large downward and small upward fluxes. The downward fluxes mainly occur in the lower part of the considered tropopause folds. The upward fluxes are found near the entrance of the folds, in the tropopause ridges. The ratio between the area averaged downward and upward cross-tropopause fluxes increases with increasing strength of the cyclone. Since the largest fluxes are shown to occur in the regions with the largest wind shear, where PV-mixing is thought to cause large cross-tropopause fluxes, the results are expected to be reliable, at least in a qualitative sense. The position of a tropopause fold along the northwest coast of Africa is confirmed by total ozone observations. The results indicate that the applied Lagrangian technique is an appropriate tool for diagnosing stratosphere-troposphere exchange.

    Key words: Meteorology and atmospheric dynamics (general circulation; mesoscale meteorology; middle atmosphere dynamics

  7. Krylov subspace method for evaluating the self-energy matrices in electron transport calculations

    DEFF Research Database (Denmark)

    Sørensen, Hans Henrik Brandenborg; Hansen, Per Christian; Petersen, D. E.


    We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...

  8. A method of calculating the thixotropic area of non-Newtonian ...

    African Journals Online (AJOL)

    Thixotropic area is one of the parameters for evaluating the rheology of thixotropic (non-Newtonian) dispersions. A method of determining this parameter has been suggested. This method involves the resolution of a polynomial, which represents the ascending curve of the rheogram. The area under the curve is determined ...

  9. Experimental verification of two calculation methods for relating horizontal infiltration to soil-water diffusivity

    NARCIS (Netherlands)

    Raj-Pal, R.R.; Stroosnijder, L.


    Two recently proposed methods are used to relate horizontal infiltration data to soil- moisture diffusivity. The theoretical background is only discussed briefly and more emphasis is given to an experimental verification. With the described methods numerous experiments were performed on two soils

  10. SU-E-T-465: Dose Calculation Method for Dynamic Tumor Tracking Using a Gimbal-Mounted Linac

    Energy Technology Data Exchange (ETDEWEB)

    Sugimoto, S; Inoue, T; Kurokawa, C; Usui, K; Sasai, K [Juntendo University, Bunkyo, Tokyo, JP (Japan); Utsunomiya, S [Niigata University, Niigata, Nigata, JP (Japan); Ebe, K [Joetsu General Hospital, Joetsu, Niigata, JP (Japan)


    Purpose: Dynamic tumor tracking using the gimbal-mounted linac (Vero4DRT, Mitsubishi Heavy Industries, Ltd., Japan) has been available when respiratory motion is significant. The irradiation accuracy of the dynamic tumor tracking has been reported to be excellent. In addition to the irradiation accuracy, a fast and accurate dose calculation algorithm is needed to validate the dose distribution in the presence of respiratory motion because the multiple phases of it have to be considered. A modification of dose calculation algorithm is necessary for the gimbal-mounted linac due to the degrees of freedom of gimbal swing. The dose calculation algorithm for the gimbal motion was implemented using the linear transformation between coordinate systems. Methods: The linear transformation matrices between the coordinate systems with and without gimbal swings were constructed using the combination of translation and rotation matrices. The coordinate system where the radiation source is at the origin and the beam axis along the z axis was adopted. The transformation can be divided into the translation from the radiation source to the gimbal rotation center, the two rotations around the center relating to the gimbal swings, and the translation from the gimbal center to the radiation source. After operating the transformation matrix to the phantom or patient image, the dose calculation can be performed as the no gimbal swing. The algorithm was implemented in the treatment planning system, PlanUNC (University of North Carolina, NC). The convolution/superposition algorithm was used. The dose calculations with and without gimbal swings were performed for the 3 × 3 cm{sup 2} field with the grid size of 5 mm. Results: The calculation time was about 3 minutes per beam. No significant additional time due to the gimbal swing was observed. Conclusions: The dose calculation algorithm for the finite gimbal swing was implemented. The calculation time was moderate.

  11. A Calculation Method of Equivalent Circuit Constants of Synchronous Machines Considering Field Transient Characteristics Using DC Decay Testing Method with Open and Shorted Field Windings (United States)

    Kano, Takashi; Watanabe, Yasutoshi; Ara, Takahiro; Matsumura, Toshiro

    It has been reported that the calculated values of field transient behavior in a synchronous machine differ considerably from the measured values. This discrepancy is caused by the use of equivalent circuit constants in standardized tests provied by JEC2130 and IEC60034-4, in which the mutual leakage reactance between the damper and field windings is not accounted for. The authors have been studying a method for calculating equivalent circuit constants for the accurate simulation of transient behavior including the field winding side, by means of a standstill test with a small-capacity DC power supply (DC decay testing method). The authors have previously presented a calculation method using operational impedances with the field windings opened, shorted, and inserted with an external resistance, obtained by the DC decay test. This paper presents a new method in which the external resistance used in our previous method is no longer needed. Instead, the field winding impedance is determined based on its invariability against slip. The validity of the new method is demonstrated by comparing the calculated and measured values of the armature and field currents during a sudden three-phase short-circuit using 10kVA-200V-31.9A-4P-50Hz test machines.

  12. Introducing a Quantitative Method to Calculate the Rate of Primary Infertility (United States)

    Akhondi, MM; Kamali, K; Ranjbar, F; Shafeghati, S; Ardakani, Z Behjati; Shirzad, M; Eslamifar, M; Mohammad, K; Parsaeian, M


    Background In the previous studies, the rate of primary infertility was reported differently. It seems the main reasons are related to the different methods of data collection and information analysis. Therefore, introducing a precise method to determine the infertile couples and the population exposed to the risk of infertility is an important issue to study primary infertility. Methods: The proposed methodology for assessing primary infertility rate has been designed and applied by Avicenna Research Institute in a national survey. Sampling was conducted based on probability proportional to size cluster method. In this survey, after reviewing the former studies, the reproductive history was used as a basis for data collection. Every reproductive event was recorded with a code and a date in the questionnaire. To introduce a precise method, all possible events were considered thoroughly and for each situation, it was determined whether these cases should be considered in numerator, denominator or it should be eliminated from the study. Also in some situations where the correct diagnosis of infertility was not possible, a sensitivity analysis was recommended to see the variability of results under different scenarios. Conclusion: The proposed methodology can precisely define the infertile women and the population exposed to the risk of infertility. So, this method is more accurate than other available data collection strategies. To avoid bias and make a consistent methodology, using this method is recommended in future prevalence studies. PMID:23641391

  13. Local transport method for hybrid diffusion-transport calculations in 2-D cylindrical (R, THETA) geometry

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Dingkang; Rahnema, Farzad, E-mail:, E-mail: [Nuclear and Radiological Engineering & Medical Physics Programs, Georgia Institute of Technology, Atlanta, GA (United States); Ougouag, Abderrfi M., E-mail: [Idaho National Laboratory, Idaho Falls, ID (United States)


    A response-based local transport method has been developed in 2-D (r, θ) geometry for coupling to any coarse-mesh (nodal) diffusion method/code. Monte Carlo method is first used to generate a (pre-computed) the response function library for each unique coarse mesh in the transport domain (e.g., the outer reflector region of the Pebble Bed Reactor). The scalar flux and net current at the diffusion/transport interface provided by the diffusion method are used as an incoming surface source to the transport domain. A deterministic iterative sweeping method together with the response function library is utilized to compute the local transport solution within all transport coarse meshes. After the partial angular currents crossing the coarse mesh surfaces are converged, albedo coefficients are computed as boundary conditions for the diffusion methods. The iteration on the albedo boundary condition (for the diffusion method via transport) and the incoming angular flux boundary condition (for the transport via diffusion) is continued until convergence is achieved. The method was tested for in a simplified 2-D (r, θ) pebble bed reactor problem consisting of an inner reflector, an annular fuel region and a controlled outer reflector. The comparisons have shown that the results of the response-function-based transport method agree very well with a direct MCNP whole core solution. The agreement in coarse mesh averaged flux was found to be excellent: relative difference of about 0.18% and a maximum difference of about 0.55%. Note that the MCNP uncertainty was less than 0.1%. (author)

  14. Spinor helicity methods in high-energy factorization: Efficient momentum-space calculations in the Color Glass Condensate formalism (United States)

    Ayala, Alejandro; Hentschinski, Martin; Jalilian-Marian, Jamal; Tejeda-Yeomans, Maria Elena


    We use the spinor helicity formalism to calculate the cross section for production of three partons of a given polarization in Deep Inelastic Scattering (DIS) off proton and nucleus targets at small Bjorken x. The target proton or nucleus is treated as a classical color field (shock wave) from which the produced partons scatter multiple times. We reported our result for the final expression for the production cross section and studied the azimuthal angular correlations of the produced partons in [1]. Here we provide the full details of the calculation of the production cross section using the spinor helicity methods.

  15. Calculation Of Change-Changing Cross Sections Of IONS Or Atoms Colliding With Fast IONS Using The Classical Trajectory Method

    Energy Technology Data Exchange (ETDEWEB)

    Kaganovich, I. D., Shnidman, Ariel, Mebane, Harrison, Davidson, R.C.


    Evaluation of ion-atom charge-changing cross sections is needed for many accelerator applications. A classical trajectory Monte Carlo (CTMC) simulation has been used to calculate ionization and charge exchange cross sections. For benchmarking purposes, an extensive study has been performed for the simple case of hydrogen and helium targets in collisions with various ions. Despite the fact that the simulation only accounts for classical mechanics, the calculations are comparable to experimental results for projectile velocities in the region corresponding to the vicinity of the maximum cross section. Shortcomings of the CTMC method for multielectron target atoms are discussed.

  16. Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems. (United States)

    Nakamura, Takenobu; Shinoda, Wataru; Ikeshoji, Tamio


    We propose a novel method for computing the pressure tensor along the radial axis of a molecular system with spherical symmetry. The proposed method uses the slice averaged pressure to improve the numerical stability and precision significantly. Simplified expressions of the local pressure are derived for a conventional molecular force field including non-bond, bond stretching, angle bending, and torsion interactions; these expressions are advantageous in terms of the computational cost. We also discuss an algorithm to avoid numerical singularity. Finally, the method is successfully applied to three different molecular systems, i.e., a water droplet in oil, a spherical micelle, and a liposome. © 2011 American Institute of Physics

  17. Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations (United States)

    Nakatani, Naoki; Guo, Sheng


    This paper describes an interface between the density matrix renormalization group (DMRG) method and the complete active-space self-consistent field (CASSCF) method and its analytical gradient, as well as an extension to the second-order perturbation theory (CASPT2) method. This interfacing allows large active-space multi-reference computations to be easily performed. The interface and its extension are both implemented in terms of reduced density matrices (RDMs) which can be efficiently computed via the DMRG sweep algorithm. We also present benchmark results showing that, in practice, the DMRG-CASSCF calculations scale with active-space size in a polynomial manner in the case of quasi-1D systems. Geometry optimization of a binuclear iron-sulfur cluster using the DMRG-CASSCF analytical gradient is demonstrated, indicating that the inclusion of the valence p-orbitals of sulfur and double-shell d-orbitals of iron lead to non-negligible changes in the geometry compared to the results of small active-space calculations. With the exception of the selection of M values, many computational settings in these practical DMRG calculations have been tuned and black-boxed in our interface, and so the resulting DMRG-CASSCF and DMRG-CASPT2 calculations are now available to novice users as a common tool to compute strongly correlated electronic wavefunctions.

  18. Method for the calculation of the annual energy consumption of hot water installations; Methode zur Berechnung des Jahresenergieverbrauchs von Warmwasseranlagen. Entwicklung einer Handrechenmethode mit einfachem EXCEL-Tool

    Energy Technology Data Exchange (ETDEWEB)

    Weber, A.; Poretti, M. [Amstein und Walthert AG, Zuerich (Switzerland); Tschui, A. [Hochschule fuer Technik und Architektur (HTA) Luzern, Horw (Switzerland); Nipkow, J. [Arena, Zuerich (Switzerland)


    This comprehensive report for the Swiss Federal Office of Energy (SFOE) presents a simple method for the calculation of the annual energy consumption of installations for the preparation of domestic hot water. A simple EXCEL-based tool is introduced. Three variants are presented for domestic, school and office applications. Various piping configurations and usage types are considered, as are storage and distribution losses. The simulation methods used and various consumption profiles are described and formulas for the calculation of energy supply, storage and consumption are presented.

  19. A novel method for the calculation of bond stretching force constants of diatomic molecules. (United States)

    Kaya, Savaş; Kaya, Cemal; Obot, I B; Islam, Nazmul


    Chemical hardness is one of the chemical reactivity descriptors of chemical species and this concept has widely benefited from the development of Density Functional Theory (DFT). In the present report, chemical hardness values for approximately fifty diatomic molecules have been calculated using a new molecular hardness (η(M)) equation derived by us in recent times. Then, correlation between force constant (k) and chemical hardness for the above mentioned diatomic molecules that situate hydrides, halides, oxides and sulfides among them has been investigated. Consequently, a relation that can be presented by a simple equation between chemical hardness with bond stretching force constants has been found. Copyright © 2015 Elsevier B.V. All rights reserved.


    Directory of Open Access Journals (Sweden)

    A.V. Erisov


    Full Text Available Purpose. Simplification of accounting ratio to determine the magnetic field strength of electric power lines, and assessment of their environmental safety. Methodology. Description of the transmission lines of the magnetic field by using techniques of spatial harmonic analysis in the cylindrical coordinate system is carried out. Results. For engineering calculations of electric power lines magnetic field with sufficient accuracy describes their first spatial harmonic magnetic field. Originality. Substantial simplification of the definition of the impact of the construction of transmission line poles on the value of its magnetic field and the bands of land alienation sizes. Practical value. The environmentally friendly projection electric power lines on the level of the magnetic field.