Combined experimental powder X-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin

Friedelin molecular conformers were obtained by Density Functional Theory (DFT) and by ab initio structure determination from powder X-ray diffraction. Their conformers with the five rings in chair-chair-chair-boat-boat, and with all rings in chair, are energy degenerated in gas-phase according to DFT results. The powder diffraction data reveals that rings A, B and C of friedelin are in chair, and rings D and E in boat-boat, conformation. The high correlation values among powder diffraction data, DFT and reported single-crystal data indicate that the use of conventional X-ray diffractometer can be applied in routine laboratory analysis in the absence of a single-crystal diffractometer.

The use of Rich and Suter diagrams to explain the electron configurations of transition elements

Rich and Suter diagrams are a very useful tool to explain the electron configurations of all transition elements, and in particular, the s¹ and s0 configurations of the elements Cr, Cu, Nb, Mo, Ru, Rh, Pd, Ag, and Pt. The application of these diagrams to the inner transition elements also explains the electron configurations of lanthanoids and actinoids, except for Ce, Pa, U, Np, and Cm, whose electron configurations are indeed very special because they are a mixture of several configurations.

Development and validation of a RP-HPLC method to determine the xanthyletin content in biodegradable polymeric nanoparticles

Xanthyletin is used as an inhibitor of the symbiotic fungus (Leucoagaricus gongylophorus) of the leaf-cutting ant (Atta sexdens rubropilosa), one of the most significant agricultural plague insects. The incorporation of this compound into nanoparticles is a promising approach to effectively control leaf-cutting ants. This study presents the development and validation of a specific analytical method using high-performance liquid chromatography (HPLC) for quantification of the xanthyletin content in biodegradable polymeric nanoparticles. The analytical methodology developed was specific, linear, accurate, precise, and robust. The absolute recovery of xanthyletin in colloidal suspensions was nearly 100%. The HPLC method proved reliable for the quantification of xanthyletin content in nanoparticle formulations.

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.

A Semi-Selective agar medium to detect the presence of Xanthomonas axonopodis pv. malvacearum in naturally infected cotton seed

A semi-selective agar medium was developed for detection of Xanthomonas axonopodis pv. malvacearum (Xam) in cotton (Gossypium hirsutum) seed. The basic medium was peptone-sucrose-agar (PSA). Criteria for the semi-selective medium were the typical colony characters of Xam and its pathogenicity on cotton. Several systemic fungicides and antibiotics in different concentrations were tested alone or in combination with others. The final composition of the semi-selective agar medium was established after several attempts in order to inhibit most of the fungal and bacterial saprophytes and favour the development of Xam. It contained PSA + cyclohexamide, cephalexin, pencycuron, triadimenol and tolylfluanid. The bacteria were recovered from naturally infected seeds by the direct plating of 2,000 surface disinfected seeds on the semi-selective medium. The recovery of the pathogen from naturally infected leaf tissues and in dilution plating, on semi-selective medium and on nutrient agar, were comparable. Among the three detection methods tested, the semi-selective medium was found to be the most reliable and quantifiable. Degree of severity of angular leaf spot in the field was not always correlated with the level of infection in the seed. This is the first report of a semi-selective agar medium to detect the presence of Xam in naturally infected cotton seed.

Use of spectrophotometry as a tool to quantify the sporulation of Penicillium allii in garlic lesions

A technique to measure the concentration of Penicillium allii conidia in damp chamber experiments by spectrophotometry was developed. A negative linear correlation (R²=0.56) was observed between transmittance at 340 nm and the concentration of P. allii conidia in water agar 0.05%. The equation that relates transmittance (T) with concentration (conidia mL-1) (y) is: y = 9.3 10(6) - 86497 T. The method was assayed by inoculating 43 P. allii strains in two garlic cultivars. The method proved to be more rapid than the traditional use of a hemocytometer with an improved accuracy. The CV of the number of conidia per hemocytometer reticule was of 35.04%, while the transmittance CV was of 2.73%. The extreme values chosen for T were 40 and 80 because the sensitivity of the method decreased when concentrations of conidia were out of this range.

Guava fruit loss caused by rust

The aim of this paper was to estimate the loss caused by rust (Puccinia psidii) to 'Paluma' guava production in orchards located in Rio de Janeiro State. The disease intensity on the reproductive organs of plants was observed during two chemical control experiments carried out in 2003 and 2004. The loss was estimated based on simple linear regression and the production reduction (fruit number and weight ha-1) on the incidence of diseased buds and fruits. In the first experiment, no relationship was established between incidence of diseased buds and loss since there was a delay in spraying and the incidence of buds showing rust was high (mean of 47%) at the beginning of flowering. In the second experiment (2003-2004), spraying occurred at the beginning of the epidemics and there was a linear relationship between incidence of diseased buds and loss, justifying fungicide intervention at this stage. For the fruiting stage, a significant relationship was found between incidence of diseased fruits and loss in both experiments. In the absence of chemical control, rust reduced fruit production by around 90%.

Evaluation of alternative containers to determining the working width of fertilizer spreaders

Farmers have difficult of determining the evenness of transverse distribution and the working width, due the tests with this aim require equipments and complex methodologies. So, this study evaluates some alternative containers with the aim to allow a more accessible adjustment of the full width of the solid fertilizer spreaders. Four different containers were tested: i) standard container constructed in accordance with ISO 5690/1; ii) container of polyethylene (plastic trays) with screen shading to prevent the ricochet of material; iii) containers composed by boxes of long-life milk, and iv) containers composed by flowerpots (number 3.5). Also, three different spreaders were used for the tests. Alternative containers showed greater retention of particles than the standardized containers. The full width of work obtained for the coefficients of variation of 12.5; 15; 17.5 and 20%, ranged due the containers in the different pathways. The flowerpots of polyethylene showed similar results to the standardized containers. The heights of the containers were more important for its efficiency than its area of collection.

Logistic regression to estimate the welfare of broiler breeders in relation to environmental and behavioral variables

The increasing demand of consumer markets for the welfare of birds in poultry house has motivated many scientific researches to monitor and classify the welfare according to the production environment. Given the complexity between the birds and the environment of the aviary, the correct interpretation of the conduct becomes an important way to estimate the welfare of these birds. This study obtained multiple logistic regression models with capacity of estimating the welfare of broiler breeders in relation to the environment of the aviaries and behaviors expressed by the birds. In the experiment, were observed several behaviors expressed by breeders housed in a climatic chamber under controlled temperatures and three different ammonia concentrations from the air monitored daily. From the analysis of the data it was obtained two logistic regression models, of which the first model uses a value of ammonia concentration measured by unit and the second model uses a binary value to classify the ammonia concentration that is assigned by a person through his olfactory perception. The analysis showed that both models classified the broiler breeder's welfare successfully.

Turbidimetry as an alternative method to determine the rating curve of suspended sediments

Understanding hydrosedimental behavior of a watershed is essential for properly managing and using its hydric resources. The objective of this study was to verify the feasibility of the alternative procedure for the indirect determination of the sediment key curve using a turbidimeter. The research was carried out on the São Francisco Falso River, which is situated in the west of the state of Paraná on the left bank of ITAIPU reservoir. The direct method was applied using a DH-48 sediment suspended sampler. The indirect method consisted of the use of a linigraph and a turbidimeter. Based on the results obtained, it was concluded that the indirect method using a turbidimeter showed to be fully feasible, since it gave a power function-type mathematical model equal of the direct method. Furthermore, the average suspended sediment discharge into the São Francisco Falso River during the 2006/2007 harvest was calculated at 7.26 metric t day-1.

Mathematical models to describe the volumetric shrinkage rate of red beans during drying

The present study aimed to determine the volumetric shrinkage rate of bean (Phaseolus vulgaris L.) seeds during air-drying under different conditions of air, temperature and relative humidity, and to adjust several mathematical models to the empiric values observed, and select the one that best represents the phenomenon. Six mathematical models were adjusted to the experimental values to represent the phenomenon. It was determined the degree of adjustment of each model from the value of the coefficient of determination, the behavior of the distribution of the residuals, and the magnitude of the average relative and estimated errors. The rate of volumetric shrinkage that occurred in bean seeds during drying is between 25 and 37%. It basically depends on the final moisture content, regardless of the air conditions during drying. The Modified Bala & Woods' model best represented the process.

Adjust of regression models to estimate the rectal temperature of broilers for the first 14 days of life

The broiler rectal temperature (t rectal) is one of the most important physiological responses to classify the animal thermal comfort. Therefore, the aim of this study was to adjust regression models in order to predict the rectal temperature (t rectal) of broiler chickens under different thermal conditions based on age (A) and a meteorological variable (air temperature - t air) or a thermal comfort index (temperature and humidity index -THI or black globe humidity index - BGHI) or a physical quantity enthalpy (H). In addition, through the inversion of these models and the expected t rectal intervals for each age, the comfort limits of t air, THI, BGHI and H for the chicks in the heating phase were determined, aiding in the validation of the equations and the preliminary limits for H. The experimental data used to adjust the mathematical models were collected in two commercial poultry farms, with Cobb chicks, from 1 to 14 days of age. It was possible to predict the t rectal of conditions from the expected t rectal and determine the lower and superior comfort thresholds of broilers satisfactorily by applying the four models adjusted; as well as to invert the models for prediction of the environmental H for the chicks first 14 days of life.

Mechanical properties of castor beans subject to different drying temperatures aiming to disrupt the bean coat

In castor oil extraction process, the bean coat is abrasive to the equipment and releases substances that modify the oil color, reducing its quality. A potential solution would be to run the extraction by compressing only the endosperm. Due to lack of information, the objective of this study was to evaluate the influence of forced air drying at 40, 60, 80 and 100 ºC and farmyard drying, in the mechanical properties of the beans, aiming to break the bean coat. Castor beans were subjected to compression tests, in two perpendicular directions, at a strain rate of 0.6 mm.s-1. Average values of force, deformation energy, strain, all at rupture, and stiffness were used to evaluate the effects of dehydration. It was observed that the heat treatments did not alter the mechanical properties of castor beans, the strain and stiffness values discriminate the differences between the directions and had the lowest coefficients of variation. It was concluded that forced air drying, more costly than farmyard drying, does not bring benefits to the decortication. However, regardless the heat treatment used, the mechanical stress lengthwise is the most suitable to promote decortication.

Application of response surface methodology to study the biological removal of nitrogen from effluent of cattle slaughterhouse in a sequencing batch reactor

The aim of this study was to evaluate the efficiency of a sequencing batch reactor (SBR) on biological removal of nitrogen from cattle slaughterhouse wastewater by nitrification/denitrification processes. The effects of initial concentration of ammoniacal nitrogen were investigated at 100; 150 and 200 mg L-1 and air flow rate at 0.125; 0.375 and 0.625 L min¹ Lreactor-1 on the nitrogen compounds removal, by a Central Composite Rotational Design (CCRD) configuration. There were variations from 9.2 to 94.9%, 4.0 to 19.6% and 20.8 to 92.0% in the conversion of ammoniacal nitrogen to nitrate and nitrite concentration and removal of total nitrogen, respectively. The increase of air flow rate and decrease of the initial concentration of ammoniacal nitrogen resulted in higher efficiencies of total nitrogen removal, as well as the conversion of ammoniacal nitrogen to nitrate. During the pre-established intervals of this study, the removal and conversion efficiencies of nitrogen compounds above 85% were achieved in air flow rate variations from 0.375 to 0.725 L min-1 Lreactor-1 and initial concentration of ammoniacal nitrogen from 80 to 200 mg L-1. On denitrification process, we obtained efficiencies from 91.5 to 96.9% on the removal of nitrite/nitrate and from 78.3 to 87.9% on the removal of organic matter.