Experimental and theoretical investigation of the IR spectra and thermochemistry of four isomers of 2-N,N-dimethylaminecyclohexyl 1-N',N'-dimethylcarbamate

A combined experimental and Density functional theory (DFT) B3LYP/6-311+G* study on the IR spectra of four stable isomers of 2-N,N-dimethylaminecyclohexyl 1-N',N'-dimethylcarbamate was performed. Our theoretical calculations reveal that two new isomers of this compound exist and may be more stable than the known isomers. In addition the entropy, heat capacity, and the enthalpy content of the stable isomers are computed by fitting the calculated data to a standard Shomate equation and IR spectra for the two new isomers are presented.

Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis

The present investigation reports on the interaction of the C/O triplet atoms inside of the [60] fullerene (C60) species with small polar molecules (H²O, CH³OH, HF, NH³) using Density Functional Theory (DFT) calculations. The calculations show that in all the computed cases the encapuslated complexes with the molecules are more stable than without internal atoms.

Simulation of moisture profiles in a Latossol in Dourados region, in the State of Mato Grosso do Sul, Brazil

The understanding of unsaturated soil water flow at process-level is essential to develop proper management actions for environmental protection in agricultural systems. One important tool for simulation of soil water flow that has been used worldwide is the SWAP model. The aim of this work was to test and to calibrate the SWAP model by inverse modeling to describe moisture profiles in a Brazilian very clayey Latossol in Dourados, State of Mato Grosso do Sul, Brazil. The SWAP model was tested in an experimental field of 0.09 ha cultivated with soybean and soil profiles were sampled eight times between December 2006 and October 2007. The SWAP input values (i.e. soil water retention curves and meteorological data) were based on in-situ measurements. Simulations with uncalibrated soil water retention curves resulted in moisture profiles that were too wet for almost all sampling dates, in particular between 0-10 cm depth. After calibration of soil water retention curves, there was a good improvement in the simulated moisture profiles, which were within the range of measured values for almost all depths and sampling dates.

Warning system based on theoretical-experimental study of dispersion of soluble pollutants in rivers

Information about capacity of transport and dispersion of soluble pollutants in natural streams are important in the management of water resources, especially in planning preventive measures to minimize the problems caused by accidental or intentional waste, in public health and economic activities that depend on the use of water. Considering this importance, this study aimed to develop a warning system for rivers, based on experimental techniques using tracers and analytical equations of one-dimensional transport of soluble pollutants conservative, to subsidizing the decision-making in the management of water resources. The system was development in JAVA programming language and MySQL database can predict the travel time of pollutants clouds from a point of eviction and graphically displays the temporal distribution of concentrations of passage clouds, in a particular location, downstream from the point of its launch.

Use of data mining and spectral profiles to differentiate condition after harvest of coffee plants

This study aimed at identifying different conditions of coffee plants after harvesting period, using data mining and spectral behavior profiles from Hyperion/EO1 sensor. The Hyperion image, with spatial resolution of 30 m, was acquired in August 28th, 2008, at the end of the coffee harvest season in the studied area. For pre-processing imaging, atmospheric and signal/noise effect corrections were carried out using Flaash and MNF (Minimum Noise Fraction Transform) algorithms, respectively. Spectral behavior profiles (38) of different coffee varieties were generated from 150 Hyperion bands. The spectral behavior profiles were analyzed by Expectation-Maximization (EM) algorithm considering 2; 3; 4 and 5 clusters. T-test with 5% of significance was used to verify the similarity among the wavelength cluster means. The results demonstrated that it is possible to separate five different clusters, which were comprised by different coffee crop conditions making possible to improve future intervention actions.

Data mining techniques for identification of spectrally homogeneous areas using NDVI temporal profiles of soybean crop

The aim of this study was to group temporal profiles of 10-day composites NDVI product by similarity, which was obtained by the SPOT Vegetation sensor, for municipalities with high soybean production in the state of Paraná, Brazil, in the 2005/2006 cropping season. Data mining is a valuable tool that allows extracting knowledge from a database, identifying valid, new, potentially useful and understandable patterns. Therefore, it was used the methods for clusters generation by means of the algorithms K-Means, MAXVER and DBSCAN, implemented in the WEKA software package. Clusters were created based on the average temporal profiles of NDVI of the 277 municipalities with high soybean production in the state and the best results were found with the K-Means algorithm, grouping the municipalities into six clusters, considering the period from the beginning of October until the end of March, which is equivalent to the crop vegetative cycle. Half of the generated clusters presented spectro-temporal pattern, a characteristic of soybeans and were mostly under the soybean belt in the state of Paraná, which shows good results that were obtained with the proposed methodology as for identification of homogeneous areas. These results will be useful for the creation of regional soybean "masks" to estimate the planted area for this crop.

Impact of Roux-en-Y gastric bypass on lipid and inflammatory profiles

Objective: To evaluate the behavior of acute phase proteins and lipid profile in patients undergoing Roux-en-Y gastric bypass. Methods : We conducted a prospective study, consisting of three moments: M1 - preoperative (24 hours before surgery); M2 - 30 days after surgery; and M3 - 180 days after surgery. We carried measured height and BMI, as well as determined the concentrations of acute phase proteins (C-reactive protein (CRP), albumin and Alpha-1-acid glycoprotein) and total cholesterol, LDL-c, HDL-c and triacylglycerol. Results : participants comprised 25 individuals, with a mean age of 39.28 ± 8.07, 72% female. At all times of the study there was statistically significant difference as for weight loss and BMI. We found a significant decrease in CRP concentrations between the moments M1 and M3 (p = 0.041) and between M2 and M3 (p = 0.018). There was decrease in Alpha-1-GA concentrations between M1 and M2 (p = 0.023) and between M1 and M3 (p = 0.028). The albumin values increased, but did not differ between times. Total cholesterol and triacylglycerol decreased significantly ay all times. LDL-c concentrations decreased and differed between M1 and M2 (p = 0.001) and between M1 and M3 (p = 0.001). HDL-c values increased, however only differing between M1 and M2 (p = 0.050). Conclusion : Roux-en-Y gastric bypass promoted a decrease in plasma concentrations of CRP and Alpha-1-acid glycoprotein, improving lipid and inflammatory profiles.

Predictors of fluid intravasation during operative hysteroscopy: a preplanned prospective observational study with 200 cases

PURPOSE: To verify the predictors of intravasation rate during hysteroscopy.METHODS: Prospective observational study (Canadian Task Force classification II-1). All cases (n=200 women; 22 to 86 years old) were treated in an operating room setting. Considering respective bag overfill to calculate water balance, we tested two multiple linear regression models: one for total intravasation (mL) and the other for absorption rate (mL.min-1). The predictors tested (independent variables) were energy (mono/bipolar), tube patency (with/without tubal ligation), hysterometry (cm), age≤50 years, body surface area (m2), surgical complexity (with/without myomectomy) and duration (min).RESULTS: Mean intravasation was significantly higher when myomectomy was performed (442±616 versus 223±332 mL; p<0.01). In the proposed multiple linear regression models for total intravasation (adjusted R2=0.44; p<0.01), the only significant predictors were myomectomy and duration (p<0.01).In the proposed model for intravasation rate (R2=0.39; p<0.01), only myomectomy and hysterometry were significant predictors (p=0.02 and p<0.01, respectively).CONCLUSIONS: Not only myomectomy but also hysterometry were significant predictors of intravasation rate during operative hysteroscopy.

An experimental/numerical study of the turbulent boundary layer development along a surface with a sudden change in roughness

A theory for the description of turbulent boundary layer flows over surfaces with a sudden change in roughness is considered. The theory resorts to the concept of displacement in origin to specify a wall function boundary condition for a kappa-epsilon model. An approximate algebraic expression for the displacement in origin is obtained from the experimental data by using the chart method of Perry and Joubert(J.F.M., vol. 17, pp. 193-122, 1963). This expression is subsequently included in the near wall logarithmic velocity profile, which is then adopted as a boundary condition for a kappa-epsilon modelling of the external flow. The results are compared with the lower atmospheric observations made by Bradley(Q. J. Roy. Meteo. Soc., vol. 94, pp. 361-379, 1968) as well as with velocity profiles extracted from a set of wind tunnel experiments carried out by Avelino et al.( 7th ENCIT, 1998). The measurements are found to be in good agreement with the theoretical computations. The skin-friction coefficient was calculated according to the chart method of Perry and Joubert(J.F.M., vol. 17, pp. 193-122, 1963) and to a balance of the integral momentum equation. In particular, the growth of the internal boundary layer thickness obtained from the numerical simulation is compared with predictions of the experimental data calculated by two methods, the "knee" point method and the "merge" point method.

Buckling analysis of PVC sheets with RIB

This study has a technical and applied character. A PVC structured wall pipe can be produced by spirally winding a ribbed sheet having a male-female lock, chemically welded by an adhesive. These pipes are "flexible" and are used mainly in underground installations, to convey fluids in free duct regime. Initial studies have indicated that the buckling resistance of the ribs from the sheet coiling to the tube manufacturing is the critical design parameter. This study presents the theoretical analytical development in order to obtain the critical buckling moment of these sheets. This analysis uses concepts initially developed to calculate buckling resistance in monosymmetrical profiles that are very used in the metallic structure industry. Since the material used was PVC, that has different mechanical properties than steel and aluminum, it was necessary to consider the differences in the analytical treatment. It is important to emphasize that the results obtained are product of the co-operative work of engineers from industry and university.

Flows of Bingham Materials Through Ideal Porous Media: an Experimental and Theoretical Study

The flow of Bingham liquids through porous media has been studied. Experiments have been performed to determine the flow rate / pressure drop relationship for the flow of a grease of Binghamian rheological behavior through an array of rods of circular cross section. The yield stress and plastic viscosity of the grease have been determined with the aid of a controlled stress rotational rheometer. To investigate a wider range of the flow parameters, the mass and momentum conservation equations have been solved numerically, in conjunction with the generalized Newtonian constitutive law and the bi-viscosity model. The finite volume method has been employed to obtain the numerical solution. These numerical results also yielded a flow rate / pressure drop relationship, which is in very good agreement with the experimental results. A capillaric theory has been developed to determine an analytical relationship between the flow rate and pressure drop for flows of Bingham liquids through porous media. It is shown that the predictions of this theory are in good agreement with the experimental and numerical results.

Spatial variations at different observational scales and the seasonal distributions of stream macroalgae in a Brazilian subtropical region

We examined the relationships between environmental variations in lotic ecosystems with the seasonal dynamics of macroalgae communities at different spatial scales: drainage basin of two rivers (Rio das Pedras and Rio Marrecas), shading (open and shaded stream segments), mesohabitat (riffles and pools), and microhabitats. Data collections were made on a monthly basis between January and December/2007. A total of 16 taxa were encountered (13 species and 3 vegetative groups). All of the biotic parameters (richness, abundance, diversity, equitability, and dominance) were found to be highly variable at all of the spatial scales evaluated. On the other hand, abiotic variables demonstrated differences only at mesohabitat (in terms of current velocity) and shaded habitat (in terms of irradiance) scales. The seasonality of the macroalgae community structure was strongly influenced by microhabitat variables (current velocity, substrate H', and irradiance), demonstrating their importance over time and at different scales. Regional variables (temperature, oxygen saturation, specific conductance, pH, and turbidity) were found to have little influence on the temporal dynamics of the macroalgae communities evaluated.

Cytokine profiles during experimental Chagas' disease

People infected with Trypanosoma cruzi remain so for life, yet only 30-40% of these individuals develop characteristic chagasic cardiomyopathies. Similarly, when infected with the Brazilian strain of T. cruzi, DBA/2 mice develop severe cardiac damage while B10.D2 mice do not. To better understand the immunological parameters that may be involved in the disease process, we have used this murine model (DBA/2 vs B10.D2) and compared the changes in cytokine production during the course of infection with T. cruzi. Concanavalin A (Con A) stimulation of spleen cells harvested during the acute phase (day 30) resulted in similarly high levels of IFN-g in both mouse strains. However, the amount of IFN-g in supernatants from cultures of B10.D2 spleen cells initiated during the chronic phase (day 72) was at subacute levels, whereas secretion by chronic DBA/2 spleen cells remained high. In addition, Con A-stimulated spleen cells from acute DBA/2 mice produced approximately twice as much IL-10 and significantly more IL-4 than cells from B10.D2 mice. IL-4 secretion remained low by cells from chronic B10.D2 mice, but when using cells from chronic DBA/2 mice, levels continued to increase beyond the already high levels secreted by cells harvested during the acute phase. Proliferative responses to Con A stimulation by spleen cells from DBA/2 mice were significantly higher than those from B10.D2 mice in both the acute and chronic phases. These data suggest that enhanced responses in DBA/2 mice, which may be related to a higher parasite burden, a lack of down-regulation, and/or the onset of autoimmune phenomena, correlate with the more severe cardiomyopathy seen in pathopermissive mice.

Behavioral profiles displayed by rats in an elevated asymmetric plus-maze: effects of diazepam

When rats are exposed to unknown environments where novelty and fear-inducing characteristics are present (conflictive environments), some specific behaviors are induced and exploration is apparently modulated by fear. In our laboratory, a new type of plus-maze was designed as a model of conflictive exploration. The maze is composed of four arms with different geometrical characteristics, differing from each other by the presence or absence of walls. The degree of asymmetry was as follows: NW, no wall arm; SW, a single high wall present; HL, a low and a high wall present, and HH, two high walls present. The four arms were arranged at 90o angles and the apparatus was called the elevated asymmetric plus-maze (APM). The purpose of the present study was to assess the behavioral profile of rats exposed for a single time to the APM with or without treatment with benzodiazepine. Increasing doses of diazepam were injected intraperitoneally in several groups of male, 90-day-old Holtzman rats. Distilled water was injected in control animals. Thirty minutes after treatment all rats were exposed singly to a 5-min test in the APM. Diazepam induced a biphasic modification of exploration in the NW and SW arms. The increase in the exploration score was evident at low doses of diazepam (0.25-1.0 mg/kg body weight) and the decrease in exploration was found with the higher doses of diazepam (2.0-3.0 mg/kg body weight). Non-exploratory behaviors (permanency) were not affected by benzodiazepine treatment. In the HL arm, exploration was not modified but permanency was increased in a dose-dependent manner. In the HH arm, exploration and permanency were not affected. Results are compatible with the idea that exploration-processing mechanisms in conflictive environments are modulated by fear-processing mechanisms of the brain.

Random amplified polymorphic DNA profiles as a tool for the characterization of Brazilian keratitis isolates of the genus Acanthamoeba

The genus Acanthamoeba comprises free-living amebae identified as opportunistic pathogens of humans and other animal species. Morphological, biochemical and molecular approaches have shown wide genetic diversity within the genus. In an attempt to determine the genetic relatedness among isolates of Acanthamoeba we analyzed randomly amplified polymorphic DNA (RAPD) profiles of 11 Brazilian isolates from cases of human keratitis and 8 American type culture collection (ATCC) reference strains. We found that ATCC strains belonging to the same species present polymorphic RAPD profiles whereas strains of different species show very similar profiles. Although most Brazilian isolates could not be assigned with certainty to any of the reference species, they could be clustered according to pattern similarities. The results show that RAPD analysis is a useful tool for the rapid characterization of new isolates and the assessment of genetic relatedness of Acanthamoeba spp. A comparison between RAPD analyses and morphological characteristics of cyst stages is also discussed.