Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 -[ 5 - (5-oxo-5-piperidin-1-yl-penta-1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4dione molecule

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 -[ 5 - (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]-tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

Estimation of standard enthalpy of formation of alkanes in gaseous state by calculating size, structural and electronic parameters in the molecules

A quantitative analysis is made on the correlation ship of thermodynamic property, i.e., standard enthalpy of formation (ΔH fº) with Kier's molecular connectivity index(¹Xv),vander waal's volume (Vw) electrotopological state index (E) and refractotopological state index (R) in gaseous state of alkanes. The regression analysis reveals a significant linear correlation of standard enthalpy of formation (ΔH fº) with ¹Xv, Vw, E and R. The equations obtained by regression analysis may be used to estimate standard enthalpy of formation (ΔH fº) of alkanes in gaseous state.

AGRICULTURAL MACHINERY AND IMPLEMENTS DESIGN PROCESS: GUIDELINES FOR SMALL AND MID-SIZED BUSINESSES

ABSTRACT This study aims at presenting the process of machine design and agricultural implements by means of a reference model, formulated with the purpose of explaining the development activities of new products, serving as a guideline to coach human resources and to assist in formalizing the process in small and medium-sized businesses (SMB), i.e. up to 500 employees. The methodology used included the process modeling, carried out from case studies in the SMB, and the study of reference models in literature. The modeling formalism used was based on the IDEF0 standard, which identifies the dimensions required for the model detailing: input information; activities; tasks; knowledge domains; mechanisms; controls and information produced. These dimensions were organized in spreadsheets and graphs. As a result, a reference model with 27 activities and 71 tasks was obtained, distributed over four phases of the design process. The evaluation of the model was carried out by the companies participating in the case studies and by experts, who concluded that the model explains the actions needed to develop new products in SMB.

Demand for and availability of online support to stop smoking

OBJECTIVES: Estimate the frequency of online searches on the topic of smoking and analyze the quality of online resources available to smokers interested in giving up smoking. METHODS: Search engines were used to revise searches and online resources related to stopping smoking in Brazil in 2010. The number of searches was determined using analytical tools available on Google Ads; the number and type of sites were determined by replicating the search patterns of internet users. The sites were classified according to content (advertising, library of articles and other). The quality of the sites was analyzed using the Smoking Treatment Scale- Content (STS-C) and the Smoking Treatment Scale - Rating (STS-R). RESULTS: A total of 642,446 searches was carried out. Around a third of the 113 sites encountered were of the 'library' type, i.e. they only contained articles, followed by sites containing clinical advertising (18.6) and professional education (10.6). Thirteen of the sites offered advice on quitting directed at smokers. The majority of the sites did not contain evidence-based information, were not interactive and did not have the possibility of communicating with users after the first contact. Other limitations we came across were a lack of financial disclosure as well as no guarantee of privacy concerning information obtained and no distinction made between editorial content and advertisements. CONCLUSIONS: There is a disparity between the high demand for online support in giving up smoking and the scarcity of quality online resources for smokers. It is necessary to develop interactive, customized online resources based on evidence and random clinical testing in order to improve the support available to Brazilian smokers.

Intrusive versus domiciliated triatomines and the challenge of adapting vector control practices against Chagas disease

Chagas disease prevention remains mostly based on triatomine vector control to reduce or eliminate house infestation with these bugs. The level of adaptation of triatomines to human housing is a key part of vector competence and needs to be precisely evaluated to allow for the design of effective vector control strategies. In this review, we examine how the domiciliation/intrusion level of different triatomine species/populations has been defined and measured and discuss how these concepts may be improved for a better understanding of their ecology and evolution, as well as for the design of more effective control strategies against a large variety of triatomine species. We suggest that a major limitation of current criteria for classifying triatomines into sylvatic, intrusive, domiciliary and domestic species is that these are essentially qualitative and do not rely on quantitative variables measuring population sustainability and fitness in their different habitats. However, such assessments may be derived from further analysis and modelling of field data. Such approaches can shed new light on the domiciliation process of triatomines and may represent a key tool for decision-making and the design of vector control interventions.

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.

Cholesterol oxidase interference on the emergence and viability of cotton boll weevil larvae

The aim of this work was to evaluate the influence of the enzyme cholesterol oxidase (Coase) on emergence and viability of larvae of the cotton boll weevil (Anthonomus grandis Boheman, 1843). A series of bioassays was performed with eggs and neonate larvae exposed to different enzyme concentrations in artificial diet. Larval survival was affected at all enzyme concentrations tested, and the six-day LD50 was 53 mug/mL (CI 95%: 43-59). Coase also interfered with hatching of larvae after eggs were floated for 15 min in Coase solution at different concentrations. Observations at the light and electronic microscopic level of midguts from larvae fed on artificial diet containing 53 mug/mL of Coase and collected at six days revealed highly vacuolated regions in the epithelial cells as well as partial degradation of the basal membrane and microvilli.

Synthesis and characterization of oxovanadium (IV) dithiocarbamates with pyridine

We report the synthesis and study of a new series of oxovanadium (IV) dithiocarbamate adducts and derivatives with pyridine and cyclohexyl, di-iso-butyl, di-n-propyl, anilin, morpholin, piperidin and di-iso-propyl amines. The complexes have been characterized by analytical, magnetochemical, IR, visible-UV spectral and thermal studies, and are assigned the formulas [VO(L)2].py, where L=cyclohexyl, di-iso-butyl, di-n-propyl, anilin dithiocarbamate and [VO(OH)(L)(py)2]OH.H2O (L=morpholin, piperidin and di-iso-propyl dithiocarbamate). The effect of the adduct formation on the pV=0 bound is discussed in terms of the IR (V=O, V-S and V-N stretching frequencies) and electronic spectra (d-d transitions).

Synthesis, structure and physicochemical properties of zinc and copper complexes based on sulfonamides containing 8-aminoquinoline ligands

Sulfonamides obtained by reaction of 8-aminoquinoline with 4-nitrobenzenesulfonylchloride and 2,4,6-triisopropylbenzenesulfonyl chloride were used to synthesize coordination compounds with CuII and ZnII with a ML2 composition. Determination of the crystal structures of the resulting zinc and copper complexes by X-ray diffraction show a distorted tetrahedral environment for the [Cu(qnbsa)2], [Cu(qibsa)2] and [Zn(qibsa)2] complexes in which the sulfonamide group acts as a bidentate ligand through the nitrogen atoms from the sulfonamidate and quinoline groups. The complex [Zn(qnbsa)2] crystallizes with a water molecule from the solvent and the Zn is five-coordinated and shows a bipyramidal-trigonal geometry. The electrochemical and electronic spectroscopy properties of the copper complexes are also discussed.

UV determination of epinephrine, uric acid, and acetaminophen in pharmaceutical formulations and some human body fluids using multivariate calibration

In this work, a spectrophotometric methodology was applied in order to determine epinephrine (EP), uric acid (UA), and acetaminophen (AC) in pharmaceutical formulations and spiked human serum, plasma, and urine by using a multivariate approach. Multivariate calibration methods such as partial least squares (PLS) methods and its derivates were used to obtain a model for simultaneous determination of EP, UA and AC with good figures of merit and mixture design was in the range of 1.8 - 35.3, 1.7 - 16.8, and 1.5 - 12.1 µg mL-1. The 2nd derivate PLS showed recoveries of 95.3 - 103.3, 93.3 - 104.0, and 94.0 - 105.5 µg mL-1 for EP, UA, and AC, respectively.

OBTENÇÃO DE COMPÓSITOS HÍBRIDOS BASEADOS EM HIDROGÉIS E CIMENTO PORTLAND

In this study, a novel hybrid composite based on biodegradable hydrogel and Portland cement with promising technological properties was reported. In the first step, a full 23 with central point factorial design was utilized to obtain the enhanced polyacrylamide-carboxymethylcellulose hydrogel compositions. A mathematical model was devised, indicating that the 3 main variables were significant and the AAm and MBAAm variables positively contributed to the mode and showing that the CMC variable had the opposite contribution. In the second step, these compositions were mixed with Portland cement to obtain the hybrid composites. The presence of cement improved the mechanical properties of polymeric matrices, and electronic microscopic micrographics revealed that the hydrogels were well adhered to the cement phase and no phase separation between hydrogel and cement was detected. Finally, using the energy dispersive X-ray technique, the elements Na, Mg, Al, Si, S, K, Ca and Fe were detected in the polymeric matrix, consistent with the hybrid composite formation.

Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique

Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene-C80 cage in order to show the effect of such structural change on the electronic properties of the molecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.

Linear-quadratic optimal control of descriptor systems

In recent years the analysis and synthesis of (mechanical) control systems in descriptor form has been established. This general description of dynamical systems is important for many applications in mechanics and mechatronics, in electrical and electronic engineering, and in chemical engineering as well. This contribution deals with linear mechanical descriptor systems and its control design with respect to a quadratic performance criterion. Here, the notion of properness plays an important role whether the standard Riccati approach can be applied as usual or not. Properness and non-properness distinguish between the cases if the descriptor system is exclusively governed by the control input or by its higher-order time-derivatives additionally. In the unusual case of non-proper systems a quite different problem of optimal control design has to be considered. Both cases will be solved completely.

Effect of heat and moisture exchangers on the prevention of ventilator-associated pneumonia in critically ill patients

Ventilator-associated pneumonia (VAP) remains one of the major causes of infection in the intensive care unit (ICU) and is associated with the length of hospital stay, duration of mechanical ventilation, and use of broad-spectrum antibiotics. We compared the frequency of VAP 10 months prior to (pre-intervention group) and 13 months after (post-intervention group) initiation of the use of a heat and moisture exchanger (HME) filter. This is a study with prospective before-and-after design performed in the ICU in a tertiary university hospital. Three hundred and fourteen patients were admitted to the ICU under mechanical ventilation, 168 of whom were included in group HH (heated humidifier) and 146 in group HME. The frequency of VAP per 1000 ventilator-days was similar for both the HH and HME groups (18.7 vs 17.4, respectively; P = 0.97). Duration of mechanical ventilation (11 vs 12 days, respectively; P = 0.48) and length of ICU stay (11 vs 12 days, respectively; P = 0.39) did not differ between the HH and HME groups. The chance of developing VAP was higher in patients with a longer ICU stay and longer duration of mechanical ventilation. This finding was similar when adjusted for the use of HME. The use of HME in intensive care did not reduce the incidence of VAP, the duration of mechanical ventilation, or the length of stay in the ICU in the study population.