Adsorption of the diazo dye Direct Red 23 onto a zinc oxide surface: A spectroscopic study

The adsorption of the diazo dye Direct Red 23 onto a zinc oxide surface at 30 degrees C in the dark was investigated. The color reduction was monitored by spectrophotometry at 503 run. The FTIR and Raman spectra of the Direct Red 23 adsorption as a function of ZnO concentration were registered. From the PM3 semi-empirical calculations of the atomic charge density and dipole moment of the Direct Red 23 molecule, it was demonstrated that the azo, dye molecule may be adsorbed onto the ZnO Surface through molecule geometry modifications, enhancing the interfacial area causing a variation in the bonding frequencies. (C) 2009 Elsevier B.V. All rights reserved.

Parametric correlation functions to model the structure of permanent environmental (co)variances in milk yield random regression models

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

Estimação de parâmetros genéticos para produção de leite de cabras da raça Alpina

Foram utilizados 9.374 registros semanais de produção de leite de 302 primeiras lactações de cabras da raça Alpina. A produção de leite no dia do controle foi analisada por meio de um modelo animal, unicarater, de regressão aleatória, em que as funções de covariâncias para os componentes genéticos aditivos e de ambiente permanente foram modeladas por meio das funções de Wilmink, Ali e Schaeffer e por polinômios ortogonais, em uma escala de Legendre de ordens cúbica e quíntica. Assumiu-se, ainda, variância residual homogênea durante toda a lactação e heterogênea com três e quatro classes de variância residual. Os modelos foram comparados pelo critério de informação de Akaike (AIC), pelo critério de informação Bayesiano de Schwar (BIC), pela função de verossimilhança (Ln L), pela visualização das estimativas de variâncias genéticas, de ambiente permanente, fenotípicas e residuais e pelas herdabilidades. O polinômio de Legendre de ordem quíntica, com quatro e três classes de variâncias residuais, e a função de Ali e Schaeffer, com quatro classes de variâncias residuais, foram indicados como os mais adequados pelo AIC, BIC e Ln L. Estes modelos diferiram na partição da variância fenotípica para as variâncias de ambiente permanente, genética e residual apenas no início e no final da lactação. Contudo, a função de Ali e Schaeffer resultou em estimativas negativas de correlação genética entre os controles mais distantes. O polinômio de Legendre de ordem quíntica, assumindo variância residual heterogênea, mostrou-se mais adequado para ajustar a produção de leite no dia do controle de cabras da raça Alpina.

Comparação de modelos de regressão aleatória para estimação de parâmetros genéticos em caprinos leiteiros

Objetivou-se avaliar a melhor modelagem para as variâncias genética aditiva, de ambiente permanente e residual da produção de leite no dia do controle (PLDC) de caprinos. Utilizaram-se modelos de regressão aleatória sobre polinômios ortogonais de Legendre com diferentes ordens de ajuste e variância residual heterogênea. Consideraram-se como efeitos fixos os efeitos de grupo de contemporâneos, a idade da cabra ao parto (co-variável) e a regressão fixa da PLDC sobre polinômios de Legendre, para modelar a trajetória média da população; e, como efeitos aleatórios, os efeitos genético aditivo e de ambiente permanente. O modelo com quatro classes de variâncias residuais foi o que proporcionou melhor ajuste. Os valores do logaritmo da função de verossimilhança, de AIC e BIC apontaram para seleção de modelos com ordens mais altas (cinco para o efeito genético e sete para o efeito de ambiente permanente). Entretanto, os autovalores associados às matrizes de co-variâncias entre os coeficientes de regressão indicaram a possibilidade de redução da dimensionalidade. As altas ordens de ajuste proporcionaram estimativas de variâncias genéticas e correlações genéticas e de ambiente permanente que não condizem com o fenômeno biológico estudado. O modelo de quinta ordem para a variância genética aditiva e de sétima ordem para o ambiente permanente foi indicado. Entretanto, um modelo mais parcimonioso, de quarta ordem para o efeito genético aditivo e de sexta ordem para o efeito de ambiente permanente, foi suficiente para ajustar as variâncias nos dados.

Random regression models to estimate genetic parameters for test-day milk yield in Brazilian Murrah buffaloes

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Random regression models to estimate test-day milk yield genetic parameters Holstein cows in Southeastern Brazil

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

Milk yield persistency in Brazilian Gyr cattle based on a random regression model

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Convolutions and zeros of orthogonal polynomials

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Topological K-equivalence of analytic function-germs

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A theoretical study of the A(2)Sigma(+)-X-2 Pi system of the SiP molecule

The A (2)Sigma(+) and X(2)Pi electronic states of the SiP species have been investigated theoretically at a very high level of correlation treatment (CASSCF/MRSDCI). Very accurate potential energy curves are presented for both states, as well as the associated spectroscopic constants as derived from the vib-rotational energy levels determined by means of the numerical solution of the radial Schrodinger equation. Electronic transition moment function, oscillator strengths, Einstein coefficients for spontaneous emission, and Franck-Condon factors for the A(2)Sigma(+)-X(2)Pi system have been calculated. Dipole moment functions and radiative lifetimes for both states have also been determined. Spin-orbit coupling constants are also reported. The radiative lifetimes for the A(2)Sigma(+) state, taking into account the spin-orbit diagonal correction to the X(2)Pi state, decrease from a value of 138 ms at v' = 0 to 0.48 ms at v' = 8, and, for the X(2)Pi state, from 2.32 s at v = 1 to 0.59 s at v = 5. Vibrational and rotational transitions are expected to be relatively strong.

GCHF basis sets and their application in the electronic structure study of PrMnO3

The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the weight functions in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are contracted to (25s18p/9s5p), (31s21p14d/9s6p4d), and (33s22pl6d9f118sl2p5d3f) by segmented contraction scheme of Dunning and they are utilized in calculations of Restricted-Open-HF (ROHF) Total and Orbital energies of the (MnO+1)-Mn-3 and (PrO+1)-Pr-1 fragments, to evaluate their quality in molecular studies. The addition of one d polarization function in the contracted (9s5p) basis set for O(P-3) atom and their application with the contracted (9s6p4d), (18s21p5d3f) basis sets for Mn (S-6) and Pr-Pr ((4)j) atoms lead to the electronic structure study of PrMnO3. The dipole moment, the total energy, and total atomic charges properties were calculated and were carried out at ROHF level with the [PrMnO3](2) fragment. The calculated values show that PrMnO3 does not present piezoelectric properties. (C) 2004 Elsevier B.V. All rights reserved.

Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions (WFs) in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are then contracted to [5s3p] and [11s6p6d] for 0 and Mn atoms, respectively, and [17s11p7d] for La atom by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaan (HFR) method for (MnO1+)-Mn-5 and (LaO1+)-La-1 fragments. The results obtained with the contracted basis sets are compared with values obtained with the extended basis sets. The addition of one d polarization function in the contracted basis set for 0 atom and its utilization with the contracted basis sets for Mn and La atoms leads to the calculations of dipole moment and total atomic charges of perovskite (LaMnO3). The calculations were performed at the HFR level with the crystal [LaMnO3](2) fragment in space group C-2v the values of dipole moment, total energy, and total atomic charges showed that it is reasonable to believe that LaMnO3 presents behaviour of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

Higher order turän inequalities

The celebrated Turân inequalities P 2 n(x)-P n-x(x)P n+1(x) ≥ 0, x ε[-1,1], n ≥ 1, where P n(x) denotes the Legendre polynomial of degree n, are extended to inequalities for sums of products of four classical orthogonal polynomials. The proof is based on an extension of the inequalities γ 2 n - γ n-1γ n+1 ≥ 0, n ≥ 1, which hold for the Maclaurin coefficients of the real entire function ψ in the Laguerre-Pölya class, ψ(x) = ∑ ∞ n=0 γ nx n / n!. ©1998 American Mathematical Society.

A theoretical study of the A2 ∑+-X2∏ system of the SiP molecule

The A2∑+ and Z2∏ electronic states of the SiP species have been investigated theoretically at a very high level of correlation treatment (CASSCF/MRSDCI). Very accurate potential energy curves are presented for both states, as well as the associated spectroscopic constants as derived from the vib-rotational energy levels determined by means of the numerical solution of the radial Schrödinger equation. Electronic transition moment function, oscillator strengths, Einstein coefficients for spontaneous emission, and Franck-Condon factors for the A2∑+-X2∏ system have been calculated. Dipole moment functions and radiative lifetimes for both states have also been determined. Spin-orbit coupling constants are also reported. The radiative lifetimes for the A2∑+ state, taking into account the spin-orbit diagonal correction to the X2∏ state, decrease from a value of 138 ms at v′ = 0 to 0.48 ms at v′ = 8, and, for the X2∏ state, from 2.32 s at v″ = 1 to 0.59 s at v″ = 5. Vibrational and rotational transitions are expected to be relatively strong.

Estimates of covariance functions for growth of Nelore cattle applying a parametric correlation structure to model within-animal correlations

A total of 20,065 weights recorded on 3016 Nelore animals were used to estimate covariance functions for growth from birth to 630 days of age, assuming a parametric correlation structure to model within-animal correlations. The model of analysis included fixed effects of contemporary groups and age of dam as quadratic covariable. Mean trends were taken into account by a cubic regression on orthogonal polynomials of animal age. Genetic effects of the animal and its dam and maternal permanent environmental effects were modelled by random regressions on Legendre polynomials of age at recording. Changes in direct permanent environmental effect variances were modelled by a polynomial variance function, together with a parametric correlation function to account for correlations between ages. Stationary and nonstationary models were used to model within-animal correlations between different ages. Residual variances were considered homogeneous or heterogeneous, with changes modelled by a step or polynomial function of age at recording. Based on Bayesian information criterion, a model with a cubic variance function combined with a nonstationary correlation function for permanent environmental effects, with 49 parameters to be estimated, fitted best. Modelling within-animal correlations through a parametric correlation structure can describe the variation pattern adequately. Moreover, the number of parameters to be estimated can be decreased substantially compared to a model fitting random regression on Legendre polynomial of age. © 2004 Elsevier B.V. All rights reserved.