The application of interpolating MLS approximations to the analysis of MHD flows

The element-free Galerkin method (EFGM) is a very attractive technique for solutions of partial differential equations, since it makes use of nodal point configurations which do not require a mesh. Therefore, it differs from FEM-like approaches by avoiding the need of meshing, a very demanding task for complicated geometry problems. However, the imposition of boundary conditions is not straightforward, since the EFGM is based on moving-least-squares (MLS) approximations which are not necessarily interpolants. This feature requires, for instance, the introduction of modified functionals with additional unknown parameters such as Lagrange multipliers, a serious drawback which leads to poor conditionings of the matrix equations. In this paper, an interpolatory formulation for MLS approximants is presented: it allows the direct introduction of boundary conditions, reducing the processing time and improving the condition numbers. The formulation is applied to the study of two-dimensional magnetohydrodynamic flow problems, and the computed results confirm the accuracy and correctness of the proposed formulation. (C) 2002 Elsevier B.V. All rights reserved.

Multivariate quality control studies applied to Ca(II) and Mg(II) determination by a portable method

A portable or field test method for simultaneous spectrophotometric determination of calcium and magnesium in water using multivariate partial least squares (PLS) calibration methods is proposed. The method is based on the reaction between the analytes and methylthymol blue at pH 11. The spectral information was used as the X-block, and the Ca(II) and Mg(II) concentrations obtained by a reference technique (ICP-AES) were used as the Y-block. Two series of analyses were performed, with a month's difference between them. The first series was used as the calibration set and the second one as the validation set. Multivariate statistical process control (MSPC) techniques, based on statistics from principal component models, were used to study the features and evolution with time of the spectral signals. Signal standardization was used to correct the deviations between series. Method validation was performed by comparing the predictions of the PLS model with the reference Ca(II) and Mg(II) concentrations determined by ICP-AES using the joint interval test for the slope and intercept of the regression line with errors in both axes. (C) 1998 John Wiley & Sons, Ltd.

Fatores genéticos e de meio no intervalo de partos de caprinos leiteiros

The kidding intervals (IDP) of dairy goats raised in Southeastern Brazil were studied to quantify the influence of environmental factors and to estimate genetic parameters by means of least squares (MMQ) and restricted maximum likelihood (REML). The data analyzed were obtained from five farms and three breeds (Alpine, Saanen, and Toggenburg). The overall mean and standard error of IDP, as estimated by MMQ, were 339 +/- 12.70 days. The interaction of year x season of parturition influenced IDP. In two of the years studied, goats kidding at the end of the kidding season showed a shorter IDP when compared to those that were kidding after the end of the season. A quadratic trend of IDP over years was observed across the three kidding periods. For the three seasons. IDP increased from 1986 until mid-1989 and decreased thereafter. The heritability and repeatability of IDP, as estimated by MMQ and REML, were: 0.046 +/- 0.071 and 0.103 +/- 0.043, and 0.00026 and 0.08411, respectively. These estimates indicate that little genetic gain can be expected from selection for this trait.

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.

Heat transfer in fixed bed: a model non-linearity approach

Studies have been carried out on the heat transfer in a packed bed of glass beads percolated by air at moderate flow rates. Rigorous statistic analysis of the experimental data was carried out and the traditional two parameter model was used to represent them. The parameters estimated were the effective radial thermal conductivity, k, and the wall coefficient, h, through the least squares method. The results were evaluated as to the boundary bed inlet temperature, T-o, number of terms of the solution series and number of experimental points used in the estimate. Results indicated that a small difference in T-o was sufficient to promote great modifications in the estimated parameters and in the statistical properties of the model. The use of replicas at points of high parametric information of the model improved the results, although analysis of the residuals has resulted in the rejection of this alternative. In order to evaluate cion-linearity of the model, Bates and Watts (1988) curvature measurements and the Box (1971) biases of the coefficients were calculated. The intrinsic curvatures of the model (IN) tend to be concentrated at low bed heights and those due to parameter effects (PE) are spread all over the bed. The Box biases indicated both parameters as responsible for the curvatures PE, h being somewhat more problematic. (C) 2000 Elsevier B.V. Ltd. All rights reserved.

Excited state dynamics of the Ho3+ ions in holmium singly doped and holmium, praseodymium-codoped fluoride glasses

The deactivation of the two lowest excited states of Ho3+ was investigated in Ho3+ singly doped and Ho3+, Pr3+-codoped fluoride (ZBLAN) glasses. We establish that 0.1-0.3 mol % Pr3+ can efficiently deactivate the first excited (I-5(7)) state of Ho3+ while causing a small reduction of similar to 40% of the initial population of the second excited (I-5(6)) state. The net effect introduced by the Pr3+ ion deactivation of the Ho3+ ion is the fast recovery of the ground state of Ho3+. The Burshstein model parameters relevant to the Ho3+-> Pr3+ energy transfer processes were determined using a least squares fit to the measured luminescence decay. The energy transfer upconversion and cross relaxation parameters for 1948, 1151, and 532 nm excitations of singly Ho3+-doped ZBLAN were determined. Using the energy transfer rate parameters we determine from the measured luminescence, a rate equation model for 650 nm excitation of Ho3+-doped and Ho3+, Pr3+-doped ZBLAN glasses was developed. The rate equations were solved numerically and the population inversion between the I-5(6) and the I-5(7) excited states of Ho3+ was calculated to examine the beneficial effects on the gain associated with Pr3+ codoping. (c) 2007 American Institute of Physics.

A combined wavelet-element free Galerkin method for numerical calculations of electromagnetic fields

A combined wavelet-element free Galerkin (EFG) method is proposed for solving electromagnetic EM) field problems. The bridging scales are used to preserve the consistency and linear independence properties of the entire bases. A detailed description of the development of the discrete model and its numerical implementations is given to facilitate the reader to. understand the proposed algorithm. A numerical example to validate the proposed method is also reported.

Chemical evolution in the Asteraceae. The Oxidation-Reduction mechanism and production of secondary metabolites

This work describes the application of partial least squares (PLS) regression to variables that represent the oxidation data of several types of secondary metabolite isolated from the family Asteraceae. The oxidation states were calculated for each carbon atom of the involved compounds after these had been matched with their biogenetic precursor. The states of oxidation variations were named oxidation steps. This methodology represents a new approach to inspect the oxidative changes in taxa. Partial least square (PLS) regression was used to inspect the relationships among terpenoids, cournarins, polyacetylenes, and flavonoids from a data base containing approximately 27,000 botanical entries. The results show an interdependence between the average oxidation states of each class of secondary metabolite at tribe and sub tribe levels.

Crystal and molecular structures of 4-substituted 3,4-dihydropyrimidin-2(1H)-ones studied by X-ray and AM1 and B3LYP calculations

(1) C13H13N3O5, Mr = 291.26, P (1) over bar, a = 7.4629(9), b = 7.9203(9), c = 12.126(2) angstrom, alpha = 86.804(5), beta = 78.471(7), gamma = 69.401(8)degrees, V = 657.3(2)angstrom(3), Z = 2, R-1 = 0.0454; (2) C11H12N2O4, Mr=236.23, Pbca, a=7.2713(9), b=14.234(1), c=20.848(3)angstrom, V= 2157.8(4) angstrom(3), Z=8, R-1=0.0504; (3) C13H13N2O3Cl, Mr = 280.70, P2/n, a = 17.344(2), b = 9.237(1), c = 18.398(2) angstrom; beta = 92.61(2)degrees, V = 2944.4(6) angstrom(3), Z = 8, R-1 = 0.0714. The conformational features of three 4-substituted-3-4-dihydropyrimidin-2(1H)-ones were investigated by computational and single crystal X-ray crystallographic studies. The geometries were optimized using semiempirical (AM1) and first principle calculations (B3LYP/6-31G**) methods, the rotational barriers for important functional groups were studied. In all structures the pyrimidinone rings are in a more or less distorted boat conformation. The phenyl and the furane rings are almost perpendicular to the best least-squares plane through the dihydropyrimidinone ring.

Comparative ontogenetic shape changes in the skull of Caiman species (Crocodylia, Alligatoridae)

Ontogenetic shape changes in the skull of three species of the genus Caiman (C. latirostris, C. sclerops, and C. yacare) are compared by geometric morphometrics for three-dimensional configurations (the least-squares analysis). The technique for obtaining the landmark coordinates is a simplification of the algorithm for multidimensional scaling. The ontogenetic nonlinear shape changes are similar in the three species but occur in a lesser extent in C. latirostris. These seem to be correlated with functional changes in the skull. The uniform shape change corresponds to an elongation of the skull, dorsoventral flattening, and lateral compression in C. sclerops and C. yacare. There is some lateral broadening in C. latirostris. Differences in the ontogenetic processes probably cause the differences in diet observed between C. latirostris and the other two species. Neotenic evolution seems to have acted in the skull of C. latirostris, and a posterior amplification of the early divergence led to a repatterning of the shape ontogenetic trajectory in this species. (C) 1997 Wiley-Liss, Inc.

Fatores genéticos e de Meio na idade ao primeiro parto de caprinos leiteiros

Data on age at first kidding (IPP) were collected on seven farms in the Brazilian Southeastern region which explored breds. Least squares (LS) were used to evaluate the effects of environmental factors and to estimate variance components, and the derivative-free restricted maximum likelihood (DFREML) method was used to estimate the variance components of IPP and to genetically evaluate the goats used in the southest region of Brazil. The LS mean and standard error of IPP were 607.18 +/- 17.09 days. The interaction of year x kidding season had a significantly influenced IPP, indicating that management conditions varied among the seasons within each specific year, with a direct influence on body weight which is the main criterion adopted by farmers to decide when the animal is ready to breed. The effect of farm-breed combination influenced the IPP. The compararison among levels of farm-breed were done by cluster analysis. The results indicated that the individual goat management within each farm had a greater influence than breed, since goats of different breeds showed high and similar values on those farms having a high mean IPP. Heritability estimates obtained by LS using intraclass correlations among paternal half-sibs and those obtained by REML were 0.220 and 0.369, respectively.

Bayesian L-optimal exact design of experiments for biological kinetic models

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Meta-análise de parâmetros genéticos relacionados ao consumo alimentar residual e a suas características componentes em bovinos

The objective of this work was to estimate, by meta-analysis, the heritability (h(2)) and the genetic (r(g)) and phenotypic (r(f)) correlations of residual feed intake (RFI), and of its component traits in beef cattle from 19 breeds or genetic groups. Twenty-two scientific papers published from 1963 to 2011, from eight countries, totaling 52,637 cattle of ages from 28 days up to slaughter, were evaluated. The estimates of RFI, dry matter intake (DMI), average daily gain (ADG) and metabolic weight (BW0.75) were weighted by the inverse of sample variance. The variation between studies of h(2) for each trait was analyzed by weighted least squares. The effects of sex, country and breed were significant for h(2) of RFI, explaining 67% of variation between studies. For DMI, country and breed effects were significant and explained 96% of variation. Pooled estimates of h(2) were: 0.255+/-0.008, 0.278+/-0.012, 0.321+/-0.015, and 0.397+/-0.032 for RFI, DMI, ADG and BW0.75, respectively. Pooled estimates of genetic and phenotypic correlations were low between RFI and ADG and between RFI and BW0.75 (from -0.021+/-0.034 to 0.025+/-0.035), and moderate between RFI and DMI (0.636+/-0.035 and 0.698+/-0.041) and between DMI, ADG and BW0.75 (0.441+/-0.062 to 0.688+/-0.032). The trait RFI has lower heritability estimates than its components.

A Bayesian Analysis of Spectral ARMA Model

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Electronic spectra, ESR and crystal structure of tetrahedral halocuprates(II). The existence of cations (2tbpo·H+) with a very short hydrogen bond

Two compounds [2tbpo·H+)2[CuCl4]= (yellow) and (2tbpo·H+)2[CuBr4]= (dark purple) (tbpo = tribenzylphosphine oxide) have been prepared and investigated by means of crystal structure, electronic, vibrational and ESR spectra. The crystal structure of the (2tbpo·H+)2[CuCl4]= complex was determined by three-dimensional X-ray diffraction. The compound crystallizes in the space group P42/n with unit-cell dimensions a = 19.585(2), c = 9.883(1)Å, V = 3790 (1)Å3, Z = 2, Dm = 1.303 (flotation) Dx = 1.302 Mg m-3. The structure was solved by direct methods and refined by blocked full-matrix least-squares to R = 0.053 for 2583 observed reflections. Cu(II) is coordinated to four chlorides in a tetrahedral arrangement. Tribenzylphosphine oxide molecules, related by a centre of inversion, are connected by a short hydrogen bridge. Chemical analysis, electronic and vibrational spectra showed that the bromide compound is similar to the chloride one and can be formulated as (2tbpo·H+)2[CuBr4]=. The position of the dd transition bands, the charge transfer bands, the ESR and the vibrational spectra of both complexes are discussed. The results are compared with analogous complexes cited in the literature. © 1983.