Ba-DOPED ZnO MATERIALS: A DFT SIMULATION TO INVESTIGATE THE DOPING EFFECT ON FERROELECTRICITY

ZnO is a semiconductor material largely employed in the development of several electronic and optical devices due to its unique electronic, optical, piezo-, ferroelectric and structural properties. This study evaluates the properties of Ba-doped wurtzite-ZnO using quantum mechanical simulations based on the Density Functional Theory (DFT) allied to hybrid functional B3LYP. The Ba-doping caused increase in lattice parameters and slight distortions at the unit cell angle in a wurtzite structure. In addition, the doping process presented decrease in the band-gap (Eg) at low percentages suggesting band-gap engineering. For low doping amounts, the wavelength characteristic was observed in the visible range; whereas, for middle and high doping amounts, the wavelength belongs to the Ultraviolet range. The Ba atoms also influence the ferroelectric property, which is improved linearly with the doping amount, except for doping at 100% or wurtzite-BaO. The ferroelectric results indicate the ZnO:Ba is an strong option to replace perovskite materials in ferroelectric and flash-type memory devices.

Experiments in square lattice with a common treatment in all blocks

This paper deals with a generalization of square lattice designs, with k² treatments in blocks of k + 1 plots, the extra plot in each block receiving a standard treatment, the same for all blocks. The new design leads to lower variances for contrasts between adjusted treatment means

Effects of web-based electrocardiography simulation on strategies and learning styles

OBJECTIVETo identify the association between the use of web simulation electrocardiography and the learning approaches, strategies and styles of nursing degree students.METHODA descriptive and correlational design with a one-group pretest-posttest measurement was used. The study sample included 246 students in a Basic and Advanced Cardiac Life Support nursing class of nursing degree.RESULTSNo significant differences between genders were found in any dimension of learning styles and approaches to learning. After the introduction of web simulation electrocardiography, significant differences were found in some item scores of learning styles: theorist (p < 0.040), pragmatic (p < 0.010) and approaches to learning.CONCLUSIONThe use of a web electrocardiogram (ECG) simulation is associated with the development of active and reflexive learning styles, improving motivation and a deep approach in nursing students.

Nickel incorporation in Fe(II, III) hydroxysulfate Green Rust: effect on crystal lattice spacing and oxidation products

Ni(II)-Fe(II)-Fe(III) layered double hydroxides (LDH) or Ni-containing sulfate green rust (GR2) samples were prepared from Ni(II), Fe(II) and Fe(III) sulfate salts and analyzed with X ray diffraction. Nickel is readily incorporated in the GR2 structure and forms a solid solution between GR2 and a Ni(II)-Fe(III) LDH. There is a correlation between the unit cell a-value and the fraction of Ni(II) incorporated into the Ni(II)-GR2 structure. Since there is strong evidence that the divalent/trivalent cation ratio in GR2 is fixed at 2, it is possible in principle to determine the extent of divalent cation substitution for Fe(II) in GR2 from the unit cell a-value. Oxidation forms a mixture of minerals but the LDH structure is retained if at least 20 % of the divalent cations in the initial solution are Ni(II). It appears that Ni(II) is incorporated in a stable LDH structure. This may be important for two reasons, first for understanding the formation of LDHs, which are anion exchangers, in the natural environment. Secondly, this is important for understanding the fate of transition metals in the environment, particularly in the presence of reduced Fe compounds.

Use of the swat model for hydro-sedimentologic simulation in a small rural watershed

Mathematical models have great potential to support land use planning, with the goal of improving water and land quality. Before using a model, however, the model must demonstrate that it can correctly simulate the hydrological and erosive processes of a given site. The SWAT model (Soil and Water Assessment Tool) was developed in the United States to evaluate the effects of conservation agriculture on hydrological processes and water quality at the watershed scale. This model was initially proposed for use without calibration, which would eliminate the need for measured hydro-sedimentologic data. In this study, the SWAT model was evaluated in a small rural watershed (1.19 km²) located on the basalt slopes of the state of Rio Grande do Sul in southern Brazil, where farmers have been using cover crops associated with minimum tillage to control soil erosion. Values simulated by the model were compared with measured hydro-sedimentological data. Results for surface and total runoff on a daily basis were considered unsatisfactory (Nash-Sutcliffe efficiency coefficient - NSE < 0.5). However simulation results on monthly and annual scales were significantly better. With regard to the erosion process, the simulated sediment yields for all years of the study were unsatisfactory in comparison with the observed values on a daily and monthly basis (NSE values < -6), and overestimated the annual sediment yield by more than 100 %.

Analysis of experiments in square lattice with emphasis on variance components. i. Individual analysis

This paper focused on four alternatives of analysis of experiments in square lattice as far as the estimation of variance components and some genetic parameters are concerned: 1) intra-block analysis with adjusted treatment and blocks within unadjusted repetitions; 2) lattice analysis as complete randomized blocks; 3) intrablock analysis with unadjusted treatment and blocks within adjusted repetitions; 4) lattice analysis as complete randomized blocks, by utilizing the adjusted means of treatments, obtained from the analysis with recovery of interblock information, having as mean square of the error the mean effective variance of this same analysis with recovery of inter-block information. For the four alternatives of analysis, the estimators and estimates were obtained for the variance components and heritability coefficients. The classification of material was also studied. The present study suggests that for each experiment and depending of the objectives of the analysis, one should observe which alternative of analysis is preferable, mainly in cases where a negative estimate is obtained for the variance component due to effects of blocks within adjusted repetitions.

Simulation of growth and development of irrigated cowpea in Piauí State by CROPGRO model

The objective of this work was to adapt the CROPGRO model, which is part of the DSSAT system, for simulating the cowpea (Vigna unguiculata) growth and development under soil and climate conditions of the Baixo Parnaíba region, Piauí State, Brazil. In the CROPGRO, only input parameters that define crop species, cultivars, and ecotype were changed in order to characterize the cowpea crop. Soil and climate files were created for the considered site. Field experiments without water deficit were used to calibrate the model. In these experiments, dry matter (DM), leaf area index (LAI), yield components and grain yield of cowpea (cv. BR 14 Mulato) were evaluated. The results showed good fit for DM and LAI estimates. The medium values of R² and medium absolute error (MAE) were, respectively, 0.95 and 264.9 kg ha-1 for DM, and 0.97 and 0.22 for LAI. The difference between observed and simulated values of plant phenology varied from 0 to 3 days. The model also presented good performance for yield components simulation, excluding 100-grain weight, for which the error ranged from 20.9% to 34.3%. Considering the medium values of crop yield in two years, the model presented an error from 5.6%.

Improving node number simulation in soybean

The objective of this study was to improve the simulation of node number in soybean cultivars with determinate stem habits. A nonlinear model considering two approaches to input daily air temperature data (daily mean temperature and daily minimum/maximum air temperatures) was used. The node number on the main stem data of ten soybean cultivars was collected in a three-year field experiment (from 2004/2005 to 2006/2007) at Santa Maria, RS, Brazil. Node number was simulated using the Soydev model, which has a nonlinear temperature response function [f(T)]. The f(T) was calculated using two methods: using daily mean air temperature calculated as the arithmetic average among daily minimum and maximum air temperatures (Soydev tmean); and calculating an f(T) using minimum air temperature and other using maximum air temperature and then averaging the two f(T)s (Soydev tmm). Root mean square error (RMSE) and deviations (simulated minus observed) were used as statistics to evaluate the performance of the two versions of Soydev. Simulations of node number in soybean were better with the Soydev tmm version, with a 0.5 to 1.4 node RMSE. Node number can be simulated for several soybean cultivars using only one set of model coefficients, with a 0.8 to 2.4 node RMSE.

Simulation of soybean growth and yield under northeastern Amazon climatic conditions

The objective of this work was to parameterize, calibrate, and validate a new version of the soybean growth and yield model developed by Sinclair, under natural field conditions in northeastern Amazon. The meteorological data and the values of soybean growth and leaf area were obtained from an agrometeorological experiment carried out in Paragominas, PA, Brazil, from 2006 to 2009. The climatic conditions during the experiment were very distinct, with a slight reduction in rainfall in 2007, due to the El Niño phenomenon. There was a reduction in the leaf area index (LAI) and in biomass production during this year, which was reproduced by the model. The simulation of the LAI had root mean square error (RMSE) of 0.55 to 0.82 m² m-2, from 2006 to 2009. The simulation of soybean yield for independent data showed a RMSE of 198 kg ha-1, i.e., an overestimation of 3%. The model was calibrated and validated for Amazonian climatic conditions, and can contribute positively to the improvement of the simulations of the impacts of land use change in the Amazon region. The modified version of the Sinclair model is able to adequately simulate leaf area formation, total biomass, and soybean yield, under northeastern Amazon climatic conditions.

Base temperature and simulation model for nodes appearance in cape gooseberry (Physalis peruviana L.)

Data was analyzed on development of the solanaceen fruit crop Cape gooseberry to evaluate how well a classical thermal time model could describe node appearance in different environments. The data used in the analysis were obtained from experiments conducted in Colombia in open fields and greenhouse condition at two locations with different climate. An empirical, non linear segmented model was used to estimate the base temperature and to parameterize the model for simulation of node appearance vs. time. The base temperature (Tb) used to calculate the thermal time (TT, ºCd) for node appearance was estimated to be 6.29 ºC. The slope of the first linear segment was 0.023 nodes per TT and 0.008 for the second linear segment. The time at which the slope of node apperance changed was 1039.5 ºCd after transplanting, determined from a statistical analysis of model for the first segment. When these coefficients were used to predict node appearance at all locations, the model successfully fit the observed data (RSME=2.1), especially for the first segment where node appearance was more homogeneous than the second segment. More nodes were produced by plants grown under greenhouse conditions and minimum and maximum rates of node appearance rates were also higher.

INCLUDING RISK IN ECONOMIC FEASIBILITY ANALYSIS:A STOCHASTIC SIMULATION MODEL FOR BLUEBERRY INVESTMENT DECISIONS IN CHILE

ABSTRACT The traditional method of net present value (NPV) to analyze the economic profitability of an investment (based on a deterministic approach) does not adequately represent the implicit risk associated with different but correlated input variables. Using a stochastic simulation approach for evaluating the profitability of blueberry (Vaccinium corymbosum L.) production in Chile, the objective of this study is to illustrate the complexity of including risk in economic feasibility analysis when the project is subject to several but correlated risks. The results of the simulation analysis suggest that the non-inclusion of the intratemporal correlation between input variables underestimate the risk associated with investment decisions. The methodological contribution of this study illustrates the complexity of the interrelationships between uncertain variables and their impact on the convenience of carrying out this type of business in Chile. The steps for the analysis of economic viability were: First, adjusted probability distributions for stochastic input variables (SIV) were simulated and validated. Second, the random values of SIV were used to calculate random values of variables such as production, revenues, costs, depreciation, taxes and net cash flows. Third, the complete stochastic model was simulated with 10,000 iterations using random values for SIV. This result gave information to estimate the probability distributions of the stochastic output variables (SOV) such as the net present value, internal rate of return, value at risk, average cost of production, contribution margin and return on capital. Fourth, the complete stochastic model simulation results were used to analyze alternative scenarios and provide the results to decision makers in the form of probabilities, probability distributions, and for the SOV probabilistic forecasts. The main conclusion shown that this project is a profitable alternative investment in fruit trees in Chile.

Celiac plexus block: an anatomical study and simulation using computed tomography

Objective: To analyze anatomical variations associated with celiac plexus complex by means of computed tomography simulation, assessing the risk for organ injury as the transcrural technique is utilized. Materials and Methods: One hundred eight transaxial computed tomography images of abdomen were analyzed. The aortic-vertebral, celiac trunk (CeT)-vertebral, CeT-aortic and celiac-aortic-vertebral topographical relationships were recorded. Two needle insertion pathways were drawn on each of the images, at right and left, 9 cm and 4.5 cm away from the midline. Transfixed vital organs and gender-related associations were recorded. Results: Aortic-vertebral - 45.37% at left and 54.62% in the middle; CeT-vertebral - T12, 36.11%; T12-L1, 32.4%; L1, 27.77%; T11-T12, 2.77%; CeT-aortic - 53.7% at left and 46.3% in the middle; celiac-aortic-vertebral - L-l, 22.22%; M-m, 23.15%; L-m, 31.48%; M-l, 23.15%. Neither correspondence on the right side nor significant gender-related associations were observed. Conclusion: Considering the wide range of abdominal anatomical variations and the characteristics of needle insertion pathways, celiac plexus block should not be standardized. Imaging should be performed prior to the procedure in order to reduce the risks for injuries or for negative outcomes to patients. Gender-related anatomical variations involved in celiac plexus block should be more deeply investigated, since few studies have addressed the subject.

SSPBE: um programa para solução numérica da equação de Poisson-Boltzmann em simetria esférica com modelo de adsorção

A Fortran77 program, SSPBE, designed to solve the spherically symmetric Poisson-Boltzmann equation using cell model for ionic macromolecular aggregates or macroions is presented. The program includes an adsorption model for ions at the aggregate surface. The working algorithm solves the Poisson-Boltzmann equation in the integral representation using the Picard iteration method. Input parameters are introduced via an ASCII file, sspbe.txt. Output files yield the radial distances versus mean field potentials and average molar ion concentrations, the molar concentration of ions at the cell boundary, the self-consistent degree of ion adsorption from the surface and other related data. Ion binding to ionic, zwitterionic and reverse micelles are presented as representative examples of the applications of the SSPBE program.

Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas

The ability of biomolecules to catalyze chemical reactions is due chiefly to their sensitivity to variations of the pH in the surrounding environment. The reason for this is that they are made up of chemical groups whose ionization states are modulated by pH changes that are of the order of 0.4 units. The determination of the protonation states of such chemical groups as a function of conformation of the biomolecule and the pH of the environment can be useful in the elucidation of important biological processes from enzymatic catalysis to protein folding and molecular recognition. In the past 15 years, the theory of Poisson-Boltzmann has been successfully used to estimate the pKa of ionizable sites in proteins yielding results, which may differ by 0.1 unit from the experimental values. In this study, we review the theory of Poisson-Boltzmann under the perspective of its application to the calculation of pKa in proteins.