RCAAP Repository

The present research aims to analyze the application of non-formal education in visual arts within the scope of CREAS / SGA-RN activities, with adolescents in conflict with the law. Its main objective is to present the results of my performance as a teacher-researcher-artist in the development of the skills in visual arts of nine minors who fulfilled socio-educational measures at the time of the research development, between the years of 2015 and 2016. The methodology used is signed, mainly in the bibliographical survey of the main authors that approach the concept of Non-formal teaching by Maria Glória Gohn (2010/2011); Relational Aesthetics presented by Nicolas Bourriaud, in addition to a case study carried out through the adoption of the a/r/tography strand, like Belidson Dias and Rita Irwin (2013). Finally, a reflection on the experience of the applicability of visual arts teaching in the context of the resocialization of minors in compliance with socio-educational measures is presented.

Through the n. 11.892/2008 Law, there was a reorganization and institution of the Rede Federal de Educação Profissional, Científica e Tecnológica and the Institutos Federais process and the Institutos Federais are part of this historical structure of expansion and internalization of professional education in the country, rewarding a social function in vocational exercise and in the pursuit of an accompanying egalitarian nation plan. Hence, this study aims to investigate the contribution of the Instituto Federal de Educação, Ciência e Tecnologia da Paraíba, Campina Grande campus, for regional development, based on its extension and culture actions. We present a historical approach concerning the expansion and internalization of the Rede Federal de Educação Profissional, Científica e Tecnológica focusing on the national and local scenario in the regional context and we show the Institutos Federais and their relationship with local and regional development. We base the research based on the authors contributions, especially Clélio Campolina Diniz and Danilo Jorge Vieira (2015), who discuss the regional development theme, presenting analyzes and discussions about the object on image. It is a field, bibliographical and documentary research that has a qualitative focus, although it is also used quantitative subsidies, with exploratory characteristics, having in the content analysis the fundamentals for the interpretation of data. Data collection was done through documentary research, as well as interviews and questionnaires applied to the research subjects. We verified that the actions of extension and culture, by promoting the interaction between the Instituto Federal de Educação, Ciência e Tecnologia, campus Campina Grande, and the society, reveal aspects suitable to contribute, for the regional development, through the extensionists programs target audience. These contributions of more subjective characteristics are inextricably related to teaching and research, not only directed to economic aspects but, most of all, to the social, cultural and environmental fields

This study aimed to evaluate the delay in the implementation of the SIG at the Federal University of Paraíba and investigated the impact of this system on power relations, through an analysis of the discursive strategies used by the UFPB employees who held managerial positions in the postgraduate and postgraduate programs as well as the teachers who worked as a manager during the implementation of the SIG, analyzed in the perspective of the administrative technicians, in the position of secretaries and of the professors who held positions of leadership, in the period of 2009-2018, analyzing mainly the relationship between managerial versus subordinate, from the application of a semistructured interview, in a given Center of the UFPB, resulting in the application of six interviews with technical-administrative servers and seven interviews with teachers who have or still hold the position of head.As a theoretical contribution, in order to base this research, we focus mainly on the studies of Marcuschi (2014), Foucault (2014), Bakhtin (2012), Orlandi (2008), Pêcheux (1997) and Bourdieu (2001) to discuss the discourse in power relations; Regarding the Integrated Management System, we will mainly use the considerations of Laudon & Laudon (2010), Corrêa and Gianesi (1994) and Guarino (2015). This research is an applied research, we follow the teaching of Gil (2008) and Minayo (2009). We use the teachings of Lakatos and Marconi (2014) on exploratory and descriptive nature, with a qualitative approach. The main results obtained were that, both the technical-administrative servers and the professors with managerial positions, pointed out as impasses for the effective implementation of the system the lack of training and the lack of communication between the sectors. Contrary to the expectations of the UFPB, according to the results obtained, after the implementation of the GIS, the administrative technical servers, essentially, had accumulation of activities and slowness in the processes, the chiefs-teachers continued to demand that both manual and digital work continued, there being duplicity in the work of the servers and provoking in these servers physical and emotional wear and tear. In conclusion, the fundamental objective of the UFPB with the implementation of the GIS was to provoke the democratization of the activities, however, due to the failures in its implementation there was an emphasis on the hierarchization of labor relations, since, who was in a superior hierarchical position, was exempted to carry out their tasks to the detriment of their subordinates, who came to absorb their activities.

This dissertation discusses the labor market and working conditions in Brazil in the period of the governments of the Workers Party, Lula (2003-2010) and Dilma (2011-2016), analyzing the relationship between labor market insertion and working conditions, in order to assess whether the expansion of the labor market that existed in this period was able to overcome the precariousness and flexibility existing in the Brazilian labor market. It is a qualitative-quantitative study, being carried out through bibliographical and documentary analysis, as well as the use of secondary data. For its construction, we start from the study of wage labor, as a way of expressing the relation of buying and selling of the labor force in the capitalist mode of production, to arrive at the particularity of the formation of the Brazilian labor market and its extension in the PT governments. The research will point out that there has been an expansion of the formal labor market in the country, although flexibility has not been overcome, allowing an increase in labor force turnover, explaining the contradiction that surrounds this conjuncture of wage, income and consumption expansion, but also of the rotation and flexibility of the workforce as a result of the productive restructuring conjuncture, which seeks to make labor relations increasingly flexible in order to increase the levels of profitability of capital.

The research is aimed to analyze the determinants of the technological innovation process in the Federal University of Paraíba. Specifically, it is sought to characterize the technological innovation process, to identify their determinants and to verify the barriers to the technological innovation process in the UFPB. Case study was adopted as research strategy and the analysis was done by means of content analysis. The data collection is occurred by means of observations, semi structured interviews and document analysis. In order to provide a better analysis of the factors that have influenced the innovative process, they were divided in the following categories: institution factors, management factors of the innovative process and factors inherent to the product. It is evidenced that the ideas that originate the innovations developed in the UFPB emerged from diverse sources, associated to technique and methodology. On perceiving the opportunity of development of a product, the research acquires two developments: the scientific production and the product development. The stages of the product development includes: definition of application, content conception, prototype, test, validation of results, product and patent. The main facilitators identified include valorization of innovation efforts, acting of the INOVA, innovation process management, team management, skills and competences, risk, internal relationship, resistance to change. The main obstacles are referred to management policies, bureaucracy, structure and people, changes in the UFPB management and interest conflicts. It is concluded that the research results advance in the comprehension of the innovation process and their respective determinants in public institutions of higher education, either by the proposal of a model that expresses the reality of the research efforts or by the categorization and identification of new determinants to those ones present in literature.

The inverse problem studied in this work is to reconstruct a concentrated source written by a finite linear combination of pointwise Dirac sources, based on information observed at the boundary of the domain. As an example of applications, we can point out: identi cation of hypocenters and epicenters of earthquakes, knowing a priori their effects on the Earth's surface; detection of monopoles and dipoles in magnetoencephalography and electroencephalography, aiding in the diagnosis of brain disorders such as tumors or stroke, for example. In this work, the inverse source problem associated with elliptical operators, such as the Laplace or Helmholtz operator, is solved through an optimization problem. In particular, the inverse source problem is reformulated as a minimization problem of a functional with respect to a set of admissible sources. The Method of Fundamental Solutions (MFS) is used to solve the direct auxiliary problems arising from the reformulation of the inverse problem, in view of all the advantages of this meshfree numerical method, as compared to domain discretization techniques, such as the Finite Di erence Method (MDF) and the Finite Element Method (MEF), for example. In addition, the MFS is used to represent the pointwise Dirac sources that make up the concentrated source by a single point, eliminating the noise that is characteristic when using discretization of the domain in the reconstruction algorithm for the representation of the source. With the numerical results obtained, it is possible to prove the e ciency, effectiveness and robustness of the proposed reconstruction algorithm, even considering noisy data.

Biomedical ontologies grow continuously and therefore need to be refined throughout their life cycle. In Biomedical ontologies, small changes can cause unexpected effects on large parts of the ontology, which can be explained by their high complexity and the fact that they are, in general, larger than the ontologies of other domains. The process of refinement in order for ontologies to be adapted to the changes occurring in their knowledge sources is called evolution of ontologies. In this context, in the present work a conceptual framework was created to assist Biomedical ontology developers during their evolution process. Its main objective is to offer validated suggestions of activities and tools to support the evolution of Biomedical ontologies. The defined framework is divided into 5 comprehensive and well-defined phases called Evolution Planning, Implementation of Changes, Detection of Changes, Treatment of Inconsistencies and Audit of Changes. The framework was validated through a case study where it was applied to an ontology on Chronic Kidney Disease submitted to evolution in three perspectives based on three reasons for evolution: the change of the focus of the ontology, changes to reflect changes in their domain guidelines and changes related to ontology reference terminology. The consistency of the ontology used in the case study was verified through the application of SPARQL queries based on Competency Issues predefined by the ontology domain expert. The developed framework has as its main benefit the provision of resources to support the whole process of evolution, from the representation of the change to the verification of the conformity of the evolved ontology with the evolution plan. Based on the results of the experiments carried out, it is possible to conclude that the framework allowed to keep organized and understanding the evolutionary process of the ontology used. The organization and comprehensiveness provided by the framework are important because it facilitates the retrieval of information if there is a need to redo any changes. In addition to subsidizing the activities for which they are provided as inputs, the reports provided as a result of the activities that make up the subprocesses of the framework can be used as tools for predicting changes. This can be useful in the prior definition of strategies for applying changes and correcting errors identified during ontology validation.

Titanium dioxide (TiO2) in anatase phase has been the most studied metal oxide in the last two decade due to its potential technological aplication in many areas, such as dyes, (photo)catalysts and solar cells. Computational and experimental methods has been employed to understand the mechanical, electronical and catalytic properties of anatase. In this context, the introduction of dopants and induction of point deffects formation (mainly oxygen vacancies) are responsible for tunning those properties in many situatuions, e.g. increasing the (photo)catalytic efficience. In the present study, we investigated the effect of Ce-doping on the formation of oxygen vacancy and reduced Ti3+ and Ce3+ centers in anatase TiO2 (bulk and (001) surfaces) by means of computational quantum chemical calculations. All calculations were performed at the density functional theory (DFT) level taking into account the periodicity of the systems. The bulk phase was initially studied without dopant, and the Grimme DFT-D2 dispersion potential was reparameterized for octahedral [TiO6] interaction in anatase polymorph within the B3LYP (GTO) approach (hereafter named B3LYP-D*). Several properties were calculated from bulk with B3LYP-D* in good agreement with experimental values from anatase single crystals, such as: Wulff construction of single crystal in thermodynamic equilibrium, elastic constants, infrared and Raman vibrational frequencies, and electronic structure calculations (band structure and density of states). Two DFT approachs were used for mitigate the self-interaction error (SIE) in both reduced and/or Ce-doped systems: the on-site Dudarev DFT+U correction and the hybrid B3LYP (20% HF) functional with plane-wave or Gaussian-type basis set. Only a small local perturbation was associated with the Ce-dopant introduction in the octahedral site (bulk) and Ce(5c) (surface). The Ce-doped systems presented lower oxygen vacancy formation energy than pristine TiO2. The most stable VO configuration in the bulk were in the next neighbors from the reduced [CeO6]/ center, instead the low-coordinated [CeO5] centers. Similarly, the dopant on the subsurface distoted octahedral [CeO6]d site of (001) surface boosted the remotion of O(2c) in the outmost layer of the surface. This behavior was not observed with the dopant on the low-coordinated [CeO5] site. The Ti3+ [3d 1] and Ce3+ [4f 1] midgap states were found up to ~ 1.0 eV bellow de conduction band. These founds are in agreement with experimental evidences of the enhanced facilitation of VO formation in Ce-doped anatase, and superior (photo)catalytic activity when compared with undoped TiO2. In the general way, the vacancy formation energy decreased significantly in the following situations: (i) oxide reduction in the presence of Ce as dopant; (ii) VO in the nearest neighbor sites of the reduced [CeO6]/ octahedra (iii) introduction of two Ce dopants around VO; (iv) VO in the outmost layers plus [CeO6]/ at the subsurface.

Calcium phosphate ceramics have been investigated due their properties such as absence of toxicity and biocompatibility, enabling their use in medicine field being applied as a substitute for bone implants. However, other characteristics are required such as bioaffinity, mechanical and chemical resistances. Due to the difficulty of obtaining such properties in the pure phosphates, composites were proposed by combining the mechanical and physical properties of bio inert materials to the biological properties of bioceramics. In this work, nanocomposites of calcium phosphates and titanium oxide were synthesized, by the controlled hydrolysis of titanium tetrabutoxide in compositions between 1 and 10% in aqueous solutions of calcium chloride and ammonium phosphate. The solids were characterized by X-ray diffraction, infrared spectroscopy, thermogravimetric analysis and scanning electron microscopy. The results showed the incorporation of titanium oxide onto phosphate surface without loss of crystallinity and morphological changes. Evaluation of chemical stability of the nanocomposites showed that they were resistant to dissolution at pH below 6.0. The bioactivity tests showed that the nanocomposite containing 2% of titanium oxide was performed better than others

To understand the structural factors that affect the formation of liquid crystal phase, two molecular series based on the structure of 3,5-diaryl-1,2,4-oxadiazole were synthesized and their thermal and optical prorperties investigated. The target compounds contain a long alkyl chain at one end and of the aromatic rigid portion, and a polar or polarizable group (NO2, F, Cl, Br, I) on the other side. These compounds had their chemical structures characterized by spectrometric methods (IR, 1H and 13C NMR). We performed an investigation of the optical properties in solution by UV-vis absorption and emission spectroscopy. Results indicated the main electronic transition involved is -*, revealing a direct conjugation of the 1,2,4-oxadiazole ring. Thermal stability and mesomorphic properties of the final products were studied by MOLP, DSC and X-ray diffraction. All final compounds exhibited liquid crystalline phases, in special SmA and N. Molecules containing NO2 terminal group showed a wide range of enantiotropic SmA phase (40 ºC). We found that the molecules possessing a halogen substituent only present monotropic liquid crystalline phases, that is, these phases can only be observed on cooling the samples, therefore they are naturally metastable. The results confirm the importance of a high dipole moment at one extremity of rigid core in generating lamellar nanostructures. The length of terminal alkyl chain was varied from 10 to 12 carbon atoms to study its influence in the phase stability. We found that the stability of lamellar nanostructures increased with the increasing length of the alkyl chain. In addition, the liquid crystalline phases for these compounds exhibit a spontaneous homeotropic alignment and a good thermal stability with temperature of decomposition above 320ºC

This work presents a simple and non-expensive based on digital image and pattern recognition techniques for the classification of edible vegetable oils with respect to the type (soybean, canola, sunflower and corn) and the conservation state (expired and non-expired period of validity). For this, images of the sample oils were obtained from a webcam, and then, they were decomposed into histograms containing the distribution of color levels allowed for a pixel. Three representations for the color of a pixel were used: red-green-blue (RGB), hue-saturation-intensity (HSI) and grayscale. Linear discriminant analysis (LDA) was employed in order to build classification models on the basis of a reduced subset of variables. For the purpose of variable selection, two techniques were utilized, namely the successive projections algorithm (SPA) and stepwise (SW) formulation. Models based on partial least squares-discriminant analysis and (PLS-DA) applied to full histograms (without variable selection) were also employed for the purpose of comparison. For the study evolving the classification with respect to oil type, LDA/SPA, LDA /SW and PLS-DA models achieved a correct classification rate (CCR) of 95%, 90% and 95%, respectively. For the identification of expired non-expired samples, LDA / SPA models were found to the best method for classifying sunflower, soybean and canola oils, achieving a TCC of 97%, 94% and 93%, respectively, while the model LDA/SW correctly classified 100% of corn oil samples. These results suggest that the proposed method is a promising alternative for inspection of authenticity and the conservation state of edible vegetable oils. As advantages, the method does not use reagents to carry out the analysis and laborious procedures for chemical characterization of the samples are not required

Sulfites are chemical additives major role in the beverage industry, however, the excessive use of these additives can cause disease and its limit is a maximum of 0,7 mg/kg of body weight per day SO2. This study proposes a micro-batch-flow analyser (μFBA) for photometric determination of sulphites in beverages. The μFBA was built from the commercial urethane-acrylate resin and polymerized exhibiting photo of ultra-violet radiation. The photometric method for the determination of sulfites in beverages based on the reaction of salts of sulfites in an acid medium with formaldehyde solution subsequently reacted with pararosaniline hydrochloride solution giving finally, a complex of violet color with maximum absorption at 565 nm. The linear model of the calibration curve was validated by ANOVA, residual plot and left by the F test model. The detection limit was 0,08 mg L-1 and the relative standard deviation less than 1,5% (n = 3). A test precision assessed by recovery test (96,8% to 102,6%) was performed. The μFBA is potentially useful as an alternative to sulfites photometric determinations as parameters of quality of beverage and yield of 240 samples per hour, producing low consumption of sample and reagents. The results obtained by the proposed μFBA compared to the conventional method, no statistically significant differences in applying paired with a confidence level of 95% t-test

Hydroxyapatite has been explored as an excellent biomaterial due its compatibility with the bone tissue, mainly with application to the drug adsorption. This work aimed to synthesize hydroxyapatite with controlled porosity, through co precipitation method using casein as template and to investigate the loading capacity of the ibuprofen in the obtained hydroxyapatite. Therefore in this study, it was synthesized hydroxyapatites with the calcium nitrate, calcium chlorite e ammonium phosphate. The solids were characterized by X ray diffratometry, N2 adsorption/dessorption measurements, infrared spectroscopy, thermogravimetry and scanning electron microscopy. The synthesis reproducibility was verified. The solid was used to carry and to deliver ibuprofen drug. The synthetized matrices, with and without template, formed monophasic compounds, which were indexed to hydroxyapatite. Surface area values were 114 e 147 m2 g-1 for the solids obtained with calcium chlorite and calcium nitrate, respectively. The loading study indicated higher drug incorporation when the solvent polarity decreased at 24 h and room temperature. For the adsorption tests, the maximum loading values were 188 and 184 mg g-1 in ethanol and hexane, respectively at reaction times of 120 and 360 min. The release tests showed a fast kinetic at the first 24 h, and more slower process after this time. The equilibrium time was reached after 38 h with a maximum release about 97% for the ibuprofen on mesoporous solid

In this work, we have investigated the use of porphyrins as non-selective complexing agents for the simultaneous determination of cations Pb2+, Zn2+, Cu2+, Mn2+, Co2+, and Hg2+ employing first-order multivariate calibration. At first, given its widespread availability and lower cost, the 5,10,15,20-tetraphenylporphyrin (H2TPP) was used in organic medium to complex cations in aqueous medium. Due to the instability of this system, the completion of this proposal was not achieved, but some important aspects are presented. Alternatively, we evaluated the use of 5,10,15,20-tetrakis (4-carboxyphenyl) porphyrin (H2TCPP) in aqueous medium. A 24-1 fractional factorial design indicated that the best conditions of metallation were pH 9, with the reaction performed in 10 minutes, at a temperature of 80°C. The best concentration of catalyst (Cd2+) was 5 x 10-8 mol L-1. A calibration set was constructed employing a Brereton design for six cations at five concentration levels. External validation was used with a set of ten samples containing random concentrations of analytes. Calibration models were constructed based on partial least-squares regression (PLS) and multiple linear regression (MLR) combined with variable selection by genetic algorithm (GA), or the successive projections algorithm (SPA). The method was employed in the analysis of mineral water samples and good apparent recoveries were obtained when spiked samples were predicted by SPA-MLR model.

Barium stannate (BaSnO3) and strontium stannate (SrSnO3) are perovskites type oxyde that have cubic (Pm3m) and orthorhombic (Pbnm) structures, respectively. These materials have received much attention due to their interesting physical and chemical characteristics, leading to a variety of technological applications. In this sense, these two materials were combined to each other in order to obtain powders and thin films of a solid solution, Sr1-xBaxSnO3, with (x = 0, 0.25, 0.50. 0.75 e 1). The solid solution in the of powder presented successive phase transitions ranging from orthorhombic and tetragonal structures to a cubic one with increasing of Ba2+ amount in the composition. These transitions were observed by X-ray diffraction and Rietveld refinement, and confirmed by raman vibrational spectroscopy. Moreover, the crystal structures were also characterized by infrared vibrational spectroscopy (FT-IR), scanning electron microscopy (SEM) and, vibrational spectroscopy. The different types of crystalline structures compositions of the solid solution had different percentage values against the photodiscoloration of the azo dye Remazol yellow gold -RNL. The results indicated that the direct mechanism is probably the most suitable for the cubic structure (BaSnO3), while the indirect gift for this orthorhombic structure (SrSnO3). Moreover, the thin films obtained from cubic system (BaSnO3) showed different growth associated with crystal structure of the substrate, the film composition and the deposition method used (deposition method by a pulsed laser ablation - PLD). The films deposited on amorphous silica and R-sapphire (Al2O3-012) showed polycrystalline growth while the films deposited on LAO (LaAlO3-100) showed an epitaxial growth (h00). In addition, morphological and photoluminescent properties also had suffered strong influence of the above parameters. Regarding the photoluminescent properties, these seem to be specifically related to the type of growth of the films, ie films deposited on LAO showed photoluminescent emission in the visible region a unlike the films occur due to deposited on silica and sapphire-R where a structural short-range order in the film / substrate interface has not led to photoluminescent emissions. Regarding the photocatalytic properties, the films obtained by PLD and with richer compositions Ba2+ were the most active in discoloration yellow gold remazol dye, reaching a maximum photocatalytic efficiency with polycrystalline film BaSnO3 deposited on R-sapphire 84.4 %. The polycrystalline films Sr1-xBaxSnO3 deposited on substrates amorphous silica and LAO also showed strong activity in discoloration of the dye, being more efficient than the polycrystalline epitaxial films. Keywords: Barium stannate, strontium stannate, PLD, photocatalysis, photoluminescence, remazol yellow gold, thin films, descoloration.

The Jandaira bee( Meilipona subnitida D. ) it is a typical backcountry meliponineo and its considered endemic of northeastern Caatinga . Honey is appreciated by native populations, have a high commercial value and excellent quality (taste, smell, color, nutritional value, therapeutic, etc.), But is not well known in terms of chemical composition. This study aimed to determine the physicochemical characteristics (pH, free acidity, ash, protein, hydroxymethylfurfural , water activity and reducing sugars), thermal analysis ( differential scanning calorimetry with modulated temperature and thermogravimetry) and antioxidant activity (DPPH, ABTS, beta-carotene and linoleic acid and assay with 2-deoxyribose) of nine samples of pure Jandaira s honey collected in semi-arid region of Paraíba. The analysis of the total content, ultraviolet, infrared and melissopalinological analysis were also performed. With the data obtained in the ultraviolet spectrum the analysis of the major components were performed. The melissopalinological analysis showed the presence of 19 pollen types belonging to nine vegetables families and Mimosa caesalpinifolia was the predominant type in eight samples. It was observed that all samples showed a similar thermal behavior. Analysis of the infrared spectrum of honey in nature showed characteristic absorptions of sugars and phenolic compounds, the ultraviolet spectrum indicated the presence of conjugated substances that can be phenolic derivatives. Only sample 09 showed a different profile. The total phenolic content was around 1 % for pure honey. For antioxidant tests, the EC50 for antiradicalares assays diversify from 10.6 to 12.9 mg/mL and 6.1 to 9.7 mg / mL for DPPH and ABTS radical respectively. For the test with beta-carotene linoleic acid, time = 60 min (10 mg/ml), samples 1-8 presented inhibition between 48.8 and 58.4 % and the sample 09 inhibited 74.6%. For the inhibition of hydroxyl radical (2- deoxyribose), again the EC50 values were similar and varied from 2.1 to 2.3 mg/ml. From the data obtained it is possible to ensure a quality standard for Jandaira s honey associated with the use as a functional food, with beneficial properties to the body. This may lead an appreciation of the product by the consumer due of its traditional use as a sweetener that can provide a healthier alternative.

The Morita-Baylis-Hillman Adducts (MBHA) is a class of molecules studied by our research group on synthetic, theoretical and bioactivity aspects. In this work, we present Quantitative Structure-Activity Relationship (QSAR) models involving 32 aromatic MBHA. Initially, the most stable conformations of thirty-two MBHA were investigated by theoretical methods, which were used to construct models. For this study, were obtained potential energy curves using AM1 semi-empirical method, considering rotational degrees of freedom (sigma bonds). From these curves, the less energy conformation to each molecule was selected and optimized at B3LYP/6- 31+G(d) level, considering solvent effects through Polarizable Continuum Model (PCM). Proton Nuclear Magnetic Ressonance data are in agreement with the conformational study. Intramolecular Hydrogen Bonds (IHB) are presents in the most of the studied compounds, according to structural characterization and QTAIM calculations. Curiously, compounds that showed hydrogen bonds involving the nitro and hydroxyl groups have the best values of biological activity (IC50). An explanation is based on redox mechanism of action of nitrocompounds. NBO (Natural Bond Orbital) charges and LUKO (Lowest Unoccupied Kohn-Sham Orbitals) analysis at the ortho-nitro group are in agreement with these analyses. Considering quantum calculations and structural observations, four descriptors were selected a priori and submitted to a QSAR study using PLS (Partial Least Squares) and MLR (Multiple Linear Regression) modeling. A second QSAR approach was made from the another set of descriptors obtained through the online platform E-DRAGON, which were submitted to a variable selection method. The quality parameters obtained for models indicate that both are robust and predictive.

In this work we used the near infrared spectroscopy (NIR) and chemometric tools to develop e classification models of two different cultivars of castor bean BRS Nordestina (N) and BRS Paraguaçu (P). It was also studied the feasibility of calibration models for ricin content in seeds prediction of three cultivars of castor bean (BRS Nordestina, BRS Paraguaçu and BRS Energia). Diffuse reflectance spectra were recorded in the region of 400-2500 nm. For classification models were used 350 intact seeds for each cultivar. In the calibration sample set was formed by 69 scarified seeds, 25 of BRS Energia, 25 of BRS Nordestina and 19 of BRS Paraguaçu. Measurements were made at four positions for each seed. The spectra are pre-processed with Savitzky-Golay algorithm with a 15 points window, first derived for baseline correction. Based on PCA (Principal Component Analysis) models, the region corresponding to the spectral range from 2110 to 2155 nm, was selected because it has good distinction between cultivars. SIMCA (Soft Independent Modeling of Class Analogy) model provided promising results in the classification of seed for the significance levels 1, 5 and 10%. The SPA-LDA (Sucessive Projections Algorithm-Linear Discriminant Analysis) was efficient, selecting only one variable in the NIR spectral range of measures, correctly classifying all samples of the test set. When evaluating the accuracy of the calibration models SPA-MLR (Sucessive Projections Algorithm- Multiple Linear Regression) and PLS (Partial Least Square) using the elliptical confidence region it is perceived that they contain the ideal point, when the technique used was the external validation, it allows us to infer, these models lack of significant systematic errors. By analyzing these models using the cross-validation technique, we note that they do not contain the ideal point according to the elliptical region of confidence. The proposed methods are promising for determining phenotypic characteristics in a nondestructively way in castor bean genotypes.

Molecular sieves have been applied to the processing of triacylglycerols, to produce biofuels. In this context, the mesoporous catalyst Al-MCM-41 was proposed in this work as an alternative to acid heterogeneous transesterification of cottonseed oil with ethanol. This material was prepared using various Si/Al molar ratios (25, 50, 75 and 100) with reaction times of 8, 10, 12 or 14 hours at 170°C. The solids were characterized by XRD, FTIR, 29 Si and 27Al MAS NMR, TG/DTA and nitrogen adsorption, which confirmed the mesoporous phase and allowed an estimate of the acidity associated whit the increase of aluminum content in the structure of MCM-41. The catalytic runs were carried out in a PAAR 4843 reactor, with an oil:ethanol molar ratio of 1:9 and catalyst loading of 1,5% at 200°C for 0-180 min; the reaction product was characterized by gas chromatography and 1H and 13C NMR. Gas chromatographic analysis, shoed that the conversion to ethyl esters is linearly dependent on catalyst loading, and Al-MCM-41 (Si/Al=50) was the most active material under the conditions tested. The results of GC-FID and 1H NMR analysis were corroborated by thermal analysis (TGA) and FTIR measurements, which were used to evaluate the Brønsted acidity of the materials. Overall, the yeld of the fatty acid ethyl ester (FAEE) transesterification increased with an increase in catalyst acidity.

The present work aimed at investigating the biodiesel issuing from the transesterification of used frying oil with ethanol, via alkaline catalysis. Such investigation covers its thermo-oxidative stability during heating (thermal analysis and rheological properties) as well the kinetic profiles of the samples in the best oxidative induction time by the technique of Pressurized Differential Scanning Calorimetry (PDSC). The behavior of such biodiesel, as part of binary blends with fossil diesel at the proportions of 3, 5, 10, 25, 50, 75 and 100%, was also studied. The biodiesel synthesis used the ethanol route and was carried out under the following conditions: oil/alcohol molar ratio of 1:6 (m/m), 1 % de KOH, temperature of 32 °C, washing with 0.1M HCl and hot water. The reaction yield, determined by means of a mass balance aided by the technique of gas chromatography coupled to mass spectrometry, was of 90.56% and the ester content was of 99.56%. According to the physicochemical analyses, all the specifications for the biodiesel and blends met the requirements from Technical Regulation # 7 from the Brazilian National Agency of Petroleum, Natural Gas and Biofuels, with the exceptions of the odixative induction time (1.72 h) and kinematic viscosity (6.10 mm2s-1), which displayed values outside the limits established by the standard. In the thermal study, the thermogravimetric curves showed that the biodiesel blends in diesel are more volatile than the biodiesel derived from used frying oil (B100), whereas at lower concentrations (3, 5, 10 and 25%) are similar to fossil diesel. At higher concentrations (50 and 75%) the blends presented lower volatility and higher thermal stability in relation to fossil diesel and thus, biodiesel and its more concentrated blends showed higher safety in relation to transport, storage, handling and utilization. The study of the fluid dynamic properties of biodiesel and its blends showed that all the samples behave as Newtonian fluids at the studied (10, 25 and 40 ºC) temperatures. Also the results of cloud point, pour point and cold filter plugging point showed that the behavior of the blends with 3, 5 and 10% are similar to fossil diesel, therefore at these concentrations biodiesel acts as a lubricity additive to fossil diesel. The study by Pressurized Differential Scanning Calorimetry (PDSC) in the dynamic mode and the Rancimat technique revealed that the best antioxidant for the storage of biodiesel is BHT at the concentration of 2500 ppm. The determination of the kinetic parameters by the isothermal PDSC technique allowed determining the theoretical value of the shelf life of used frying oil biodiesel with 2500 ppm of the antioxidant BHT. Therefore, used frying oil biodiesel and its blends B3, B5, B10, B25, B50 and B75 may be used as an alternative source of biofuels.