A Monte Carlo Revisiting of N-Methylformamide and Acetone

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

Thermophysical Properties of Industrial Sugar Cane Juices for the Production of Bioethanol

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

Gap solitons in a dipolar Bose-Einstein condensate on a three-dimensional optical lattice

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

The Schrodinger and Pauli-Dirac Oscillators in Noncommutative Phase Space

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estimação de parâmetros genéticos para produção de leite de vacas da raça Holandesa via regressão aleatória

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study

In a previous report we studied theoretically the piezoelectric effect in barium titanate (BaTiO3) [O. Treu Filho, J.C. Pinheiro, R.T. Kondo, J. Mol. Struct. (THEOCHEM), 671 (2004) 71]. In this article we applied the Hartree-Fock (HF) theory in the investigation of piezoelectricity in LaFeO3. Initially, the generator coordinate HF (GCHF) method was used to build 22s14p, 30s19p13d, and 32s24p17d Gaussian basis sets for O(3p), Fe(D-5), and La(D-2) atoms. Then those basis sets were contracted to [7s6p], [13s8p6d], and [18s13p7d], respectively. The quality of the contracted basis sets in polyatomic calculations was evaluated through calculations of total and orbital energies (HOMO and HOMO-1) of (FeO1+)-Fe-2 and (LaO1+)-La-1. Finally, the contracted basis sets were supplemented with polarization and diffuse functions and used to investigate the piezoelectricity in LaFeO3. The calculated properties were dipole moment, total energy, and atomic charges and the analysis of those properties showed that covalent bonds constitute the electronic structure of [LaFCO3](2) fragment. Therefore, it is reasonable to believe that LaFeO3 does not present piezoelectric properties. (C) 2006 Elsevier B.V. All rights reserved.

An insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Quantum mechanical study of YTiO3 to the investigation of piezoelectricity

In previous articles we reported through theoretical studies the piezoelectric effect in BaTiO3, SmTiO3, and YFeO3. In this paper, we used the Douglas-Kroll-Hess (DKH) second-order scalar relativistic method to investigate the piezoelectricity in YTiO3. In the calculations we used the [6s4p] and [10s5p4d] Gaussian basis sets for the O (3P) and Ti (5S) atoms, respectively, from the literature in combination with the (30s21p16d)/[15s9p6d] basis set for the Y ( 3D) atom, obtained by generator coordinate Hartree-Fock (GCHF) method, and they had their quality evaluated using calculations of total energy and orbital energies (HOMO and HOMO-1) of the 2TiO+1 and 1YO+1 fragments. The dipole moment, the total energy, and the total atomic charges in YTiO3 in C s space group were calculated. When we analyze those properties we verify that it is reasonable to believe that YTiO3 does not present piezoelectric properties. Copyright © 2011 Raimundo Dirceu de Paula Ferreira et al.

Hydrogen bonding donation of N-methylformamide with dimethylsulfoxide and water

20% N-methylformamide (NMF) mixtures with water and with dimethylsulfoxide (DMSO) have been studied. A comparison between the hydrogen bonding (H-bond) donation of N-methylformamide with both solvents in the mixtures is presented. Results of radial distribution functions, pair distribution energies, molecular dipole moment correlation, and geometry of the H-bonded species in each case are shown. The results indicate that the NMF-solvent H-bond is significantly stronger with DMSO than with water. The solvation shell is best organized in the DMSO mixture than in the aqueous one. © 2013 Elsevier B.V. All rights reserved.

Estimates of genetic parameters and eigenvector indices for milk production of Holstein cows

The objectives of the present study were to estimate genetic parameters of monthly test-day milk yield (TDMY) of the first lactation of Brazilian Holstein cows using random regression (RR), and to compare the genetic gains for milk production and persistency, derived from RR models, using eigenvector indices and selection indices that did not consider eigenvectors. The data set contained monthly TDMY of 3,543 first lactations of Brazilian Holstein cows calving between 1994 and 2011. The RR model included the fixed effect of the contemporary group (herd-month-year of test days), the covariate calving age (linear and quadratic effects), and a fourth-order regression on Legendre orthogonal polynomials of days in milk (DIM) to model the population-based mean curve. Additive genetic and nongenetic animal effects were fit as RR with 4 classes of residual variance random effect. Eigenvector indices based on the additive genetic RR covariance matrix were used to evaluate the genetic gains of milk yield and persistency compared with the traditional selection index (selection index based on breeding values of milk yield until 305 DIM). The heritability estimates for monthly TDMY ranged from 0.12 ± 0.04 to 0.31 ± 0.04. The estimates of additive genetic and nongenetic animal effects correlation were close to 1 at adjacent monthly TDMY, with a tendency to diminish as the time between DIM classes increased. The first eigenvector was related to the increase of the genetic response of the milk yield and the second eigenvector was related to the increase of the genetic gains of the persistency but it contributed to decrease the genetic gains for total milk yield. Therefore, using this eigenvector to improve persistency will not contribute to change the shape of genetic curve pattern. If the breeding goal is to improve milk production and persistency, complete sequential eigenvector indices (selection indices composite with all eigenvectors) could be used with higher economic values for persistency. However, if the breeding goal is to improve only milk yield, the traditional selection index is indicated. © 2013 American Dairy Science Association.

Type-II defects in integrable classical field theories

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

Momento de dipolo elétrico do nêutron no modelo 3-3-1

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Genetic parameters for body weight in buffaloes (Bubalus bubalis) in Colombia using random regression models

The objective of this research was to estimate (co) variance functions and genetic parameters for body weight in Colombian buffalo populations using random regression models with Legendre polynomials. Data consisted of 34,738 weight records from birth to 900 days of age from 7815 buffaloes. Fixed effects in the model were contemporary group and parity order of the mother. Random effects were direct and maternal additive genetic, as well as animal and maternal permanent environmental effects. A cubic orthogonal Legendre polynomial was used to model the mean curve of the population. Eleven models with first to sixth order polynomials were used to describe additive genetic direct and maternal effects, and animal and maternal permanent environmental effects. The residual was modeled considering five variance classes. The best model included fourth and sixth order polynomials for direct additive genetic and animal permanent environmental effects, respectively, and third-order polynomials for maternal genetic and maternal permanent environmental effects. The direct heritability increased from birth until 120 days of age (0.32 +/- 0.05), decreasing thereafter until one year of age (0.18 +/- 0.04) and increased again, reaching 0.39 +/- 0.09, at the end of the evaluated period. The highest maternal heritability estimates (0.11 +/- 0.05), were obtained for weights around weaning age (weaning age range is between 8 and 9.5 months). Maternal genetic and maternal permanent environmental variances increased from birth until about one year of age, decreasing at later ages. Direct genetic correlations ranged from moderate (0.60 +/- 0.060) to high (0.99 +/- 0.001), maternal genetic correlations showed a similar range (0.41 +/- 0.401 and 0.99 +/- 0.003), and all of them decreased as time between weighings increased. Direct genetic correlations suggested that selecting buffalos for heavier weights at any age would increase weights from birth through 900 days of age. However, higher heritabilities for direct genetic weights effects after 600 days of age suggested that selection for these effects would be more effective if done during this age period. A greater response to selection for maternal ability would be expected if selection used maternal genetic predictions for weights near weaning. (C) 2013 Elsevier B.V. All rights reserved.