Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes

The STATFLUX code: a statistical method for calculation of flow and set of parameters, based on the Multiple-Compartment Biokinetical Model

The code STATFLUX, implementing a new and simple statistical procedure for the calculation of transfer coefficients in radionuclide transport to animals and plants, is proposed. The method is based on the general multiple-compartment model, which uses a system of linear equations involving geometrical volume considerations. Flow parameters were estimated by employing two different least-squares procedures: Derivative and Gauss-Marquardt methods, with the available experimental data of radionuclide concentrations as the input functions of time. The solution of the inverse problem, which relates a given set of flow parameter with the time evolution of concentration functions, is achieved via a Monte Carlo Simulation procedure.Program summaryTitle of program: STATFLUXCatalogue identifier: ADYS_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADYS_v1_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandLicensing provisions: noneComputer for which the program is designed and others on which it has been tested: Micro-computer with Intel Pentium III, 3.0 GHzInstallation: Laboratory of Linear Accelerator, Department of Experimental Physics, University of São Paulo, BrazilOperating system: Windows 2000 and Windows XPProgramming language used: Fortran-77 as implemented in Microsoft Fortran 4.0. NOTE: Microsoft Fortran includes non-standard features which are used in this program. Standard Fortran compilers such as, g77, f77, ifort and NAG95, are not able to compile the code and therefore it has not been possible for the CPC Program Library to test the program.Memory, required to execute with typical data: 8 Mbytes of RAM memory and 100 MB of Hard disk memoryNo. of bits in a word: 16No. of lines in distributed program, including test data, etc.: 6912No. of bytes in distributed Program, including test data, etc.: 229 541Distribution format: tar.gzNature of the physical problem: the investigation of transport mechanisms for radioactive substances, through environmental pathways, is very important for radiological protection of populations. One such pathway, associated with the food chain, is the grass-animal-man sequence. The distribution of trace elements in humans and laboratory animals has been intensively studied over the past 60 years [R.C. Pendlenton, C.W. Mays, R.D. Lloyd, A.L. Brooks, Differential accumulation of iodine-131 from local fallout in people and milk, Health Phys. 9 (1963) 1253-1262]. In addition, investigations on the incidence of cancer in humans, and a possible causal relationship to radioactive fallout, have been undertaken [E.S. Weiss, M.L. Rallison, W.T. London, W.T. Carlyle Thompson, Thyroid nodularity in southwestern Utah school children exposed to fallout radiation, Amer. J. Public Health 61 (1971) 241-249; M.L. Rallison, B.M. Dobyns, F.R. Keating, J.E. Rall, F.H. Tyler, Thyroid diseases in children, Amer. J. Med. 56 (1974) 457-463; J.L. Lyon, M.R. Klauber, J.W. Gardner, K.S. Udall, Childhood leukemia associated with fallout from nuclear testing, N. Engl. J. Med. 300 (1979) 397-402]. From the pathways of entry of radionuclides in the human (or animal) body, ingestion is the most important because it is closely related to life-long alimentary (or dietary) habits. Those radionuclides which are able to enter the living cells by either metabolic or other processes give rise to localized doses which can be very high. The evaluation of these internally localized doses is of paramount importance for the assessment of radiobiological risks and radiological protection. The time behavior of trace concentration in organs is the principal input for prediction of internal doses after acute or chronic exposure. The General Multiple-Compartment Model (GMCM) is the powerful and more accepted method for biokinetical studies, which allows the calculation of concentration of trace elements in organs as a function of time, when the flow parameters of the model are known. However, few biokinetics data exist in the literature, and the determination of flow and transfer parameters by statistical fitting for each system is an open problem.Restriction on the complexity of the problem: This version of the code works with the constant volume approximation, which is valid for many situations where the biological half-live of a trace is lower than the volume rise time. Another restriction is related to the central flux model. The model considered in the code assumes that exist one central compartment (e.g., blood), that connect the flow with all compartments, and the flow between other compartments is not included.Typical running time: Depends on the choice for calculations. Using the Derivative Method the time is very short (a few minutes) for any number of compartments considered. When the Gauss-Marquardt iterative method is used the calculation time can be approximately 5-6 hours when similar to 15 compartments are considered. (C) 2006 Elsevier B.V. All rights reserved.

Determination of a method for calculation of allometric condition factor of fish

There is no agreement among authors that study fish condition by the allometric method (K=W/Lb) with regard to the best procedure for b coefficient calculation. Some authors use a constant coefficient for all sub-samples (seasons of the year, for instance), whilst others calculate b value for each sub-sample. To demonstrate which of these methods fits better, this study verified that the use of one b value for each sub-sample leads to distortion of Condition Factor values. Comparing the two tested methods, it may be concluded that the method which calculates b coefficient from groupings of all individuals and uses b as a constant value for all sub-samples is the most convenient method to study fish condition.

The child's arithmetick; or, The elements of calculation, in the spirit of Pestalozzi's method ...

Mode of access: Internet.

Short, easy, and improved method of finding the apparent time at ship. Rapid calculation of apparent time for finding the longitude.

Mode of access: Internet.

Using the stated preference method for the calculation of social discount rate

The aim of this paper is to build the stated preference method into the social discount rate methodology. The first part of the paper presents the results of a survey about stated time preferences through pair-choice decision situations for various topics and time horizons. It is assumed that stated time preferences differ from calculated time preferences and that the extent of stated rates depends on the time period, and on how much respondents are financially and emotionally involved in the transactions. A significant question remains: how can the gap between the calculation and the results of surveys be resolved, and how can the real time preferences of individuals be interpreted using a social time preference rate. The second part of the paper estimates the social time preference rate for Hungary using the results of the survey, while paying special attention to the pure time preference component. The results suggest that the current method of calculation of the pure time preference rate does not reflect the real attitudes of individuals towards future generations.

Potentiometric titration as a method of determining the stoichiometric dissociation constants of weak acids from the thermodynamic dissociation constants of aqueous solutions at 298.15 K

The simple single-ion activity coefficient equation originating from the Debye-Hückel theory was used to determine the thermodynamic and stoichiometric dissociation constants of weak acids from data concerning galvanic cells. Electromotive force data from galvanic cells without liquid junctions, which was obtained from literature, was studied in conjuction with the potentiometric titration data relating to aqueous solutions at 298.15 K. The dissociation constants of weak acids could be determined by the presented techniques and almost all the experimental data studied could be interpreted within the range of experimental error. Potentiometric titration has been used here and the calculation methods were developed to obtain the thermodynamic and stoichiometric dissociation constants of some weak acids in aqueous solutions at 298.15 K. The ionic strength of titrated solutions were adjusted using an inert electrolyte, namely, sodium or potassium chloride. Salt content alonedetermines the ionic strength. The ionic strength of the solutions studied varied from 0.059 mol kg-1 to 0.37 mol kg-1, and in some cases up to 1.0 mol kg-1. The following substances were investigated using potentiometric titration: aceticacid, propionic acid, L-aspartic acid, L-glutamic acid and bis(2,2-dimethyl-3-oxopropanol) amine.

The method of predicate least squares refinement

Parameters to be determined in a least squares refinement calculation to fit a set of observed data may sometimes usefully be `predicated' to values obtained from some independent source, such as a theoretical calculation. An algorithm for achieving this in a least squares refinement calculation is described, which leaves the operator in full control of the weight that he may wish to attach to the predicate values of the parameters.

Signal-flow graphs: Direct method of reduction and MATLAB implementation

Block diagrams and signal-flow graphs are used to represent and to obtain the transfer function of interconnected systems. The reduction of signal-flow graphs is considered simpler than the reduction of block diagrams for systems with complex interrelationships. Signal-flow graphs reduction can be made without graphic manipulations of diagrams, and it is attractive for a computational implementation. In this paper the authors propose a computational method for direct reduction of signal-flow graphs. This method uses results presented in this paper about the calculation of literal determinants without symbolic mathematics tools. The Cramer's rule is applied for the solution of a set of linear equations, A program in MATLAB language for reduction of signal-flow graphs with the proposed method is presented.

On the calculation of energy produced by a PV grid-connected system

This study develops a proposal of method of calculation useful to estimate the energy produced by a PV grid-connected system making use of irradiance-domain integrals and denition of statistical moment. Validation against database of real PV plants performance data shows that acceptable energy estimation can be obtained with rst to fourth statistical moments and some basic system parameters. This way, only simple calculations at the reach of pocket calculators, are enough to estimate AC energy.

Benchmarking of calculation schemes in Apollo2 and COBAYA3 for VVER lattices

This paper presents solutions of the NURISP VVER lattice benchmark using APOLLO2, TRIPOLI4 and COBAYA3 pin-by-pin. The main objective is to validate MOC based calculation schemes for pin-by-pin cross-section generation with APOLLO2 against TRIPOLI4 reference results. A specific objective is to test the APOLLO2 generated cross-sections and interface discontinuity factors in COBAYA3 pin-by-pin calculations with unstructured mesh. The VVER-1000 core consists of large hexagonal assemblies with 2mm inter-assembly water gaps which require the use of unstructured meshes in the pin-by-pin core simulators. The considered 2D benchmark problems include 19-pin clusters, fuel assemblies and 7-assembly clusters. APOLLO2 calculation schemes with the step characteristic method (MOC) and the higher-order Linear Surface MOC have been tested. The comparison of APOLLO2 vs.TRIPOLI4 results shows a very close agreement. The 3D lattice solver in COBAYA3 uses transport corrected multi-group diffusion approximation with interface discontinuity factors of GET or Black Box Homogenization type. The COBAYA3 pin-by-pin results in 2, 4 and 8 energy groups are close to the reference solutions when using side-dependent interface discontinuity factors.

Calibration of calculation models of wooden guardrails with Operational Modal Analysis

This study analyses the differences between two calculation models for guardrails on building sites that use wooden boards and tubular steel posts. Wood was considered an isotropic material in one model and an orthotropic material in a second model. The elastic constants of the wood were obtained with ultrasound. Frequencies and vibration modes were obtained for both models through linear analysis using the finite element method. The two models were experimentally calibrated through operational modal analysis. The results obtained show that for the three types of wood under analysis, the model which considered them as an orthotropic material fitted the experimental results better than the model which considered them as an isotropic material.

3D numerical modelling of acoustic horns using the method of fundamental solutions

In the present work, a three-dimensional (3D) formulation based on the method of fundamental solutions (MFS) is applied to the study of acoustic horns. The implemented model follows and extends previous works that only considered two-dimensional and axisymmetric horn configurations. The more realistic case of 3D acoustic horns with symmetry regarding two orthogonal planes is addressed. The use of the domain decomposition technique with two interconnected sub-regions along a continuity boundary is proposed, allowing for the computation of the sound pressure generated by an acoustic horn installed on a rigid screen. In order to reduce the model discretization requirements for these cases, Green’s functions derived with the image source methodology are adopted, automatically accounting for the presence of symmetry conditions. A strategy for the calculation of an optimal position of the virtual sources used by the MFS to define the solution is also used, leading to improved reliability and flexibility of the proposed method. The responses obtained by the developed model are compared to reference solutions, computed by well-established models based on the boundary element method. Additionally, numerically calculated acoustic parameters, such as directivity and beamwidth, are compared with those evaluated experimentally.