Validação computacional de métodos compostos no estudo de propriedades moleculares

Composite methods using ONIOM and different basis sets have been used to calculate proton and electron affinities for a set of alcohols at QCISD(T)/6-311++G(2df,p) level of theory. The study was carried out considering HF, MP2 and DFT (25 exchange correlation functional) methods. The calculation performed at ONIOM2(QCISD(T)/6-311++G(2df,p):HF/6-31G(d))//ONIOM2(O3LYP/6-31G(d):HF/6-31G(d)) resulted in the smallest average absolute deviation for AP and AE, 4,75 kJ/mol e 0,43 eV, respectively.

Correlation between grain nutritional content and pasting properties of pre-gelatinized red rice flour

As with any variety of rice, red rice characteristics are subject to varietal differences, growing conditions, types of processing, and nutritional and rheological properties. This study determined the nutritional characteristics (centesimal composition and minerals) and paste viscosity properties of raw grains of four red rice genotypes (Tradicional MNAPB0405, MNACE0501 and MNACH0501) and the paste viscosity properties of pre-gelatinized flours obtained at different cooking times (20, 30 and 40 min). The main nutritional properties were correlated with the pasting properties of the pre-gelatinized flours. The samples showed differences in nutritional properties and paste viscosity. MNAPB0405 and MNACE0501 showed higher levels of fiber and fat and provided higher caloric energy than Tradicional and MNACH0501, which, in turn, showed higher levels of amylose. MNACH0501 showed higher peak viscosity (2402 cP), higher breakdown viscosity (696 cP) and a greater tendency to retrogradation (1510 cP), while Tradicional, MNAPB0405 and MNACE0501 had pasting profiles with peak viscosities varying between 855 and 1093 cP, breaking viscosity below 85 cP and retrogradation tendency between 376 and 1206 cP. The factors genotype and cooking time influenced the rheological behavior of pre-gelatinized flours, decreasing their pasting properties. The protein and amylose levels are correlated with the pasting properties and can be used as indicators of these properties in different genotypes of red rice, whether raw or processed into pre-gelatinized flours.

Genetic diversity and genetic exchange in Trypanosoma cruzi: dual drug-resistant "progeny" from episomal transformants

Extensive characterisation of Trypanosoma cruzi by isoenzyme phenotypes has separated the species into three principal zymodeme groups, Z1, Z2 and Z3, and into many individual zymodemes. There is marked diversity within Z2. A strong correlation has been demonstrated between the strain clusters determined by isoenzymes and those obtained using random amplified polymorphic DNA (RAPD) profiles. Polymorphisms in ribosomal RNA genes, in mini-exon genes, and microsatellite fingerprinting indicate the presence of at least two principal T. cruzi genetic lineages. Lineage 1 appears to correspond with Z2 and lineage 2 with Z1. Z1 (lineage 2) is associated with Didelphis. Z2 (lineage 1) may be associated with a primate host. Departures from Hardy-Weinberg equilibrium and linkage disequilibrium indicate that propagation of T. cruzi is predominantly clonal. Nevertheless, two studies show putative homozygotes and heterozygotes circulating sympatrically: the allozyme frequencies for phosphoglucomutase, and hybrid RAPD profiles suggest that genetic exchange may be a current phenomenon in some T. cruzi transmission cycles. We were able to isolate dual drug-resistant T. cruzi biological clones following copassage of putative parents carrying single episomal drug-resistant markers. A multiplex PCR confirmed that dual drug-resistant clones carried both episomal plasmids. Preliminary karyotype analysis suggests that recombination may not be confined to the extranuclear genome.

Correlation of physical and chemical attributes of soil with sugarcane yield

The objective of this work was to evaluate the correlation between sugarcane yield and some physical and chemical attributes of soil. For this, a 42‑ha test area in Araras, SP, Brazil, was used. Soil properties were determined from samples collected at the beginning of the 2003/2004 harvest season, using a regular 100x100 m grid. Yield assessment was done with a yield monitor (Simprocana). Correlation analyses were performed between sugarcane yield and the following soil properties: pH, pH CaCl2, N, C, cone index, clay content, soil organic matter, P, K, Ca, Mg, H+AL, cation exchange capacity, and base saturation. Correlation coefficients were respectively ‑0.05, ‑0.29, 0.33, 0.41, ‑0.27, 0.22, 0.44, ‑0.24, trace, ‑0.06, 0.01, 0.32, 0.14, and 0.04. Correlations of chemical and physical attributes of soil with sugarcane yield are weak, and, per se, they are not able to explain sugarcane yield variation, which suggests that other variables, besides soil attributes, should be analysed.

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.

Energy expenditure in vocalizations of pigs under stress

Modern swine production faces many challenges nowadays, among which are productivity growth, meat quality improvement, decrease of environmental damage and reduction of cost production. Pigs spend energy to vocalizing, especially when they undergo stress. The waste of energy can increase the cost of production and lead to greater environmental damage. The goal of this study was to estimate the energy spent by pigs under the stress of castration and its effect on the animals' weight gain. Two groups of ten animals each were castrated, being one group with local anesthetic and the other without anesthetic. The piglets' vocalizations were recorded during different stages of the neutering process and then estimated of the amount of energy emitted during each vocalization. Afterwards, this energy was associated with the animals' weight gain. There was no difference in the total energy spent in both groups, since the energy used during the application of anesthetic was similar to the energy spent during the castration of the animals without anesthetic. There was also no correlation between energy spent and the animals' weight gain. It was possible to estimate the amount of energy emitted through vocalization. This energy spent by piglets in pain was greater than in other handling situations (contention, weighting and realease).

Is there correlation between the turbulent eddies size and mechanical hemolysis ?

Hemolytic profile of an artificial device chronically implanted in the cardiovascular system may represent the difference between the success and failure in its long-term performance. Last decades have witnessed efforts on the development of methods capable of predicting red blood cell damage in artificial organs. However, all of them have had limited success to predict hemolysis. The primary cause of this problem is that such models do not take into consideration structures of turbulent flow. The present paper demonstrates that microscopic measurable occurrences of the turbulent flow may be linked to red blood cell trauma. This study suggests that if the smallest turbulent eddies dimension is under 10 m m hemolysis is not dependent on the exposure time and the red blood cells damage depends only on the dissipation of the turbulent energy in the erythrocyte membrane. The analysis reported here opens the possibility of mapping the flow field in artificial assist devices based on the smallest eddy length scales. This is a promising new trend and should be considered in the designing requirements of the next generations of artificial organs.

Influence of exercise modality on agreement between gas exchange and heart rate variability thresholds

The main purpose of this study was to investigate the level of agreement between the gas exchange threshold (GET) and heart rate variability threshold (HRVT) during maximal cardiopulmonary exercise testing (CPET) using three different exercise modalities. A further aim was to establish whether there was a 1:1 relationship between the percentage heart rate reserve (%HRR) and percentage oxygen uptake reserve (%V˙O2R) at intensities corresponding to GET and HRVT. Sixteen apparently healthy men 17 to 28 years of age performed three maximal CPETs (cycling, walking, and running). Mean heart rate and V˙O2 at GET and HRVT were 16 bpm (P<0.001) and 5.2 mL·kg-1·min-1 (P=0.001) higher in running than cycling, but no significant differences were observed between running and walking, or cycling and walking (P>0.05). There was a strong relationship between GET and HRVT, with R2 ranging from 0.69 to 0.90. A 1:1 relationship between %HRR and %V˙O2R was not observed at GET and HRVT. The %HRR was higher during cycling (GET mean difference=7%; HRVT mean difference=11%; both P<0.001), walking (GET mean difference=13%; HRVT mean difference=13%; both P<0.001), or running (GET mean difference=11%; HRVT mean difference=10%; both P<0.001). Therefore, using HRVT to prescribe aerobic exercise intensity appears to be valid. However, to assume a 1:1 relationship between %HRR and %V˙O2R at HRVT would probably result in overestimation of the energy expenditure during the bout of exercise.

Mathematical modeling of microwave dried celery leaves and determination of the effective moisture diffusivities and activation energy

Celery (Apium graveolens L. var. secalinum Alef) leaves with 50±0.07 g weight and 91.75±0.15% humidity (~11.21 db) were dried using 8 different microwave power densities ranging between 1.8-20 W g-1, until the humidity fell down to 8.95±0.23% (~0.1 db). Microwave drying processes were completed between 5.5 and 77 min depending on the microwave power densities. In this study, measured values were compared with predicted values obtained from twenty thin layer drying theoretical, semi-empirical and empirical equations with a new thin layer drying equation. Within applied microwave power density; models whose coefficient and correlation (R²) values are highest were chosen as the best models. Weibull distribution model gave the most suitable predictions at all power density. At increasing microwave power densities, the effective moisture diffusivity values ranged from 1.595 10-10 to 6.377 10-12 m2 s-1. The activation energy was calculated using an exponential expression based on Arrhenius equation. The linear relationship between the drying rate constant and effective moisture diffusivity gave the best fit.

Chinese multinational corporations in Brazil: strategies and implications in energy and telecom sectors

This study aims to understand how Chinese enterprises acted in Brazilian energy and telecommunication sectors in the past ten years and whether they would be leading to an increase in the asymmetries between Brazil and China. It argues that the asymmetries presented in the relations are due in large part to successful Chinese enterprises' strategies.

Chinese energy policy progress and challenges in the transition to low carbon development, 2006-2013

If the world is not to jeopardize the chances for human life on Earth, climate change must be mitigated; therefore, achieving low carbon development is crucial. China is the world's greatest GHG emitter, energy producer and energy consumer; investigating its energy-climate policy developments and international positions are of utmost importance to understand and tackle current stumbling blocks of the global energy and climate governance.

Juvenile tree growth correlates with photosynthesis and leaf phosphorus content in central Amazonia

Light and soil water availability may limit carbon uptake of trees in tropical rainforests. The objective of this work was to determine how photosynthetic traits of juvenile trees respond to variations in rainfall seasonality, leaf nutrient content, and opening of the forest canopy. The correlation between leaf nutrient content and annual growth rate of saplings was also assessed. In a terra firme rainforest of the central Amazon, leaf nutrient content and gas exchange parameters were measured in five sapling tree species in the dry and rainy season of 2008. Sapling growth was measured in 2008 and 2009. Rainfall seasonality led to variations in soil water content, but it did not affect leaf gas exchange parameters. Subtle changes in the canopy opening affected CO2 saturated photosynthesis (A pot, p = 0.04). Although A pot was affected by leaf nutrient content (as follows: P > Mg > Ca > N > K), the relative growth rate of saplings correlated solely with leaf P content (r = 0.52, p = 0.003). At present, reduction in soil water content during the dry season does not seem to be strong enough to cause any effect on photosynthesis of saplings in central Amazonia. This study shows that leaf P content is positively correlated with sapling growth in the central Amazon. Therefore, the positive effect of atmospheric CO2 fertilization on long-term tree growth will depend on the ability of trees to absorb additional amount of P

STOCK EXCHANGE LISTING INDUCES SOPHISTICATION OF CAPITAL BUDGETING

This article compares capital budgeting techniques employed in listed and unlisted companies in Brazil. We surveyed the Chief Financial Officers (CFOs) of 398 listed companies and 300 large unlisted companies, and based on 91 respondents, the results suggest that the CFOs of listed companies tend to use less simplistic methods more often, for example: NPV and CAPM, and that CFOs of unlisted companies are less likely to estimate the cost of equity, despite being large companies. These findings indicate that stock exchange listing may require greater sophistication of the capital budgeting process.