Application of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid water

Using a new reverse Monte Carlo algorithm, we present simulations that reproduce very well several structural and thermodynamic properties of liquid water. Both Monte Carlo, molecular dynamics simulations and experimental radial distribution functions used as input are accurately reproduced using a small number of molecules and no external constraints. Ad hoc energy and hydrogen bond analysis show the physical consistency and limitations of the generated RMC configurations. (C) 2001 American Institute of Physics.

MONTE-CARLO SIMULATION OF POLYAMPHOLYTE CHAINS

Polyampholyte copolymers containing both positive and negative monomers regularly dispersed along the chain were studied. The Monte Carlo method was used to simulate chains with charged monomers interacting by screened Coulomb potential. The neutral polyampholyte chains collapse due to the attractive electrostatic interactions. The nonneutral chains are in extended conformations due to the repulsive polyelectrolyte effects that dominate the attractive polyampholyte interactions. The results are in good agreement with experiment.

Influência do banho de aspersão ante-mortem na eficiência da sangria e em parâmetros bioquímicos da carne bovina

To determine the effects of the pre-slaughter showering on some meat quality parameters, the biochemical changes in the Longus colli muscle and the bleeding efficiency were studied. Thirty-six Nelore steers were slaughtered in a commercial slaughterhouse. Eighteen animals were submitted to pre-slaughter showering; a control group of eighteen animals were slaughtered without showering. Samples were collected for evaluations in the muscle depth, in the anterior portion of longus colli muscle,just before chilling. Bleeding efficiency was evaluated through the ratio of muscle haemoglobin/blood haemoglobin using blood samples taken five seconds after bleeding, and muscle sample taken before chilling. Longus colli muscle samples were also used to determine glycogen, glucose, pH and acidity, 5, 24 and 48 hours after slaughtering. Multivariate methods were used to evaluate biochemical data and the bleeding efficiency data analysis followed the randomized block design. Haemoglobin retained in the muscle and bleeding efficiency were not affected (P > .05) by pre-slaughter showering. The pre-slaughter showering did not affect (P > .05) the glycolysis. There was a significant effect of time in glycogen, glucose, pH and acidity, in the first 24 hours.

C - H ⋯ 0 and N - H ⋯ 0 hydrogen bonds in liquid amides investigated by monte carlo simulation

Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N, N-dimethytformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ⋯ O and N-H ⋯ O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ⋯ O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This interaction is particularly important in the structure of MF. The intensity of the N - H ⋯ O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. © 1997 John Wiley & Sons, Inc.

Costs estimates and rentability of the guava culture {psidium guajava l. patuma cv.) in monte alto county, Sao Paulo state

This work intended to calculate the rentability of the guava culture Paluma cv. in Monte Alto region-SP, estimating the costs of the implantation, maintenance, production and the gross income of this culture in the first three years of cultivation. The production system utilized refers to the cultural treatments usually used in this culture in the region. The costs estimates were based on the total operational costs methodology used by the Agricultural Economics Institute (I.E.A.). The results obtained showed that the implantation and maintenance costs of the culture, in the two first years was Rs7.402,31/alqueire. Considering the possibility that in guava orchard, on irrigated conditions, reach in the fourthy year a productivity of 80t/alqueire and that the current price is Rs0,20/kg, it is possible to estimate the gross income around of Rs16.000,00/alqueire, resulting in a net income of Rs9.497,06/alqueire.

Efeito da somatotropina bovina recombinante no desempenho e nas características químicas da carne de bovinos

The objective of this study was to evaluate the effects of the use of recombinant bovine somatotropin (rbST) in weight gain, feeding efficiency and chemical characteristics of meat of young bulls. Fifty nine young bulls were used: 30 crossbred Simmental x Nelore and 29 Nelore aging between seven to eight months, weighing 236 and 116 kg, respectively. A randomized experiment in a 2 × 2 factorial arrangement was used. There were two levels of rbST (0 and 250 mg/animal/14 days) and two breed groups subdivided in two experimental phases. Diet was based on corn silage and concentrate aiming at a weight gain of 0.8 a day for Phase I (70 days) and 1.3 kg for Phase II (98 days). Animals were slaughtered at 13 months of age and the measurements of carcass dressing and meat quality were taken. Results showed that cross-breeding animals overcame (p<.01) the Nelore breed in weight gain and final weight at slaughtering. Use of rbST has not influenced weight gain, final weight, carcass weight and chemical characteristics of meat (p>.05). The use of rbST improved feeding efficiency 11.91 % for cross-bred and 24.32% for Nelore in Phase II.

Coil to extended coil transition in polygalacturonic acid: Conductometric titration and monte carlo simulations

The conformational transition from coil to extended coil for polygalacturonic acid has been studied by conductometric titrations and Monte Carlo simulations. The results of conductometric titrations at different polymer concentrations have been analyzed using the model proposed by Manning,1 which describes the conductivity of polyelectrolitic solutions. This experimental approach provides the transport factor and the average distance between charged groups at different degrees of ionization (α). The mean distances between charged groups have been compared with the values obtained by Monte Carlo simulations. In these simulations the polymer chain is modeled as a self-avoiding random walk in a cubic lattice. The monomers interact through the unscreened Coulombic potential. The ratio between the end-to-end distance and the number of ionized beads provides the average distance between charged monomers. The experimental and theoretical values are in good agreement for the whole range of ionization degrees accessed by conductometric titrations. These results suggest that the electrostatic interactions seem to be the major contribution for the coil to extended coil conformational change. The small deviations for α ≤ 0.5 suggests that the stiffness of the chain, associated with local interactions, becomes increasingly significant as the fraction of charged groups is decreased. © 2000 American Chemical Society.

Comparação de sistemas de avaliação de dietas para bovinos no modelo de produção intensiva de carne. Confinamento de tourinhos jovens

Thirty 3/4 Canchim + 1/4 Nelore young bulls with 417 kg of body weight and 15 months of age, were confined during 84 days. The animals were fed with diets composed with corn silage, corn grain, cottonseed meal, soybean meal, whole soybean and mineral mix, adjusted in agreement with the recommendations of the Metabolizable Protein System (MP), Cornell Net Carbohydrate and Protein System (CNCPS) and Intestine Digestible Protein System (PDI), for predicted body weight gain of 1.3 kg/head/day. The daily body weight gain did not differ among treatments CNCPS, MP and PDI, with 1.51; 1.48; and 1.13 kg/head, respectively. The economic analysis revealed net profit of R$116.25; R$148.30; and R$108.51/head for CNCPS, MP and PDI systems, respectively. The diets adjusted by CNCPS and MP systems provided superior animal performance than that expected, while the diet adjusted by PDI system did not allow the predicted body weight gain.

Chronological Monte Carlo-based assessment of distribution system reliability

Regulatory authorities in many countries, in order to maintain an acceptable balance between appropriate customer service qualities and costs, are introducing a performance-based regulation. These regulations impose penalties, and in some cases rewards, which introduce a component of financial risk to an electric power utility due to the uncertainty associated with preserving a specific level of system reliability. In Brazil, for instance, one of the reliability indices receiving special attention by the utilities is the Maximum Continuous Interruption Duration per customer (MCID). This paper describes a chronological Monte Carlo simulation approach to evaluate probability distributions of reliability indices, including the MCID, and the corresponding penalties. In order to get the desired efficiency, modern computational techniques are used for modeling (UML -Unified Modeling Language) as well as for programming (Object- Oriented Programming). Case studies on a simple distribution network and on real Brazilian distribution systems are presented and discussed. © Copyright KTH 2006.

Cor, capacidade de retenção de água e maciez da carne de cordeiro maturada e injetada com cloreto de cálcio

Biceps femoris, Longissimus and Triceps brachii muscles from Morada Nova lambs were submitted to ageing and calcium chloride injection. Colour, water holding capacity and tenderness were studied. Lambs were slaughtered weighting 25kg.. The muscles presented differences in colour (lightness-L*, redness-a* and yellowness- b*) 24 hours after rigor mortis instalation. Ageing intensified redness of the meats. Calcium chloride did not modify the colour of Longissimus and Triceps brachii, however, Biceps femoris became more redness after receiving calcium chloride. In relation to water holding capacity, ageing affected meats from Triceps brachii. However, it did not affect Biceps femoris and Longissimus. The calcium chloride didn't modify the water holding capacity of the muscles. Ageing influenced tenderness of Biceps femoris and Longissimus.

Qualidade de salsichas elaboradas com carne mecanicamente separada de tilápias do nilo e armazenadas sob refrigeração

Filleting yield of Nile tilapia Oreochromis niloticus (L.) is low (30%) and generates large amount of wastes that may turn into environmental and economic problem. However, these wastes can be used for the extraction of minced fish (MF) which can be used in the preparation of sausages. The objective of this study was to assess the quality of sausages prepared with 0, 20, 40, 60, 80 and 100% of MF from Nile tilapia filleting waste during storage at 0±0.3°C. Alterations in the instrumental color (L*, a* and b*), lipid oxidation (TBARS), total volatile nitrogenous bases (TVB-N), pH, microbiological condition (pathogenic bacteria and aerobic psychrotrophic bacteria), and sensory attributes (color, odor, flavor, texture and overall acceptability) were evaluated for up to 40 days. The addition of MF to sausages increased TBARS values and decreases TVB- N, L*, a* and b* values. Acceptability of color attribute decreased with increasing MF; best flavor, texture and overall acceptability scores were registered for sausages containing 40 and 60% MF; best odor was registered for 100% MF. Pathogenic microorganisms were not detected, but decrease in pH and proliferation of aerobic psychrotrophic bacteria which, however, did not compromise sensory evaluation of sausages were registered throughout storage. Sausages prepared with MF from tilapia filleting waste have a shelf-life of 40 days when stored at 0±0.3°C, and the maximum recommended MF inclusion to maintain good sensory quality is 60%.

Avaliação do efeito do tempo de desossa sobre a qualidade da carne de peito de matrizes pesadas de descarte

The aim of this study was to evaluate the effect of deboning time on broiler breeder hen meat for in natura consumption. Eighty samples of breast fillets with bone (Pectoralis major muscle) were collected and divided into four groups of 20 samples each; each group represented a different post-mortem deboning time: 0 (immediately after cooling), 4, 8 and 12h post-mortem. At 24h post-mortem, all samples were evaluated for the following parameters: pH, color (L*, a* and b*), cooking loss, water retention capacity, shear force, myofibrillar fragmentation index and fiber diameter. Color (L*, a* and b*), cooking loss, water retention capacity and shear force were significantly different (p ≥ 0.05) among the evaluated deboning times. The shear force value of breast fillets deboned at 0h post-mortem (8.478) was significantly different (p ≥ 0.05) from those deboned at 4, 8 and 12h post-mortem (5.154; 5.375 and 4.819, respectively). Therefore, an increase in the tenderness of breast fillets was observed, when deboning was performed at least 4h post-mortem.

Efeito das condições pré-abate sobre a qualidade da carne de suínos pesados

The objective of this study was to evaluate pig fasting time at the farm (FT= 9, 12, 15 or 18 hours) and pig position into the pig lorry compartment on pork quality through liquid drip loss (DLL), pH1 evaluated at 45 minutes post slaughter and pHu evaluated 24 hours post slaughter. One hundred ninety two females, weighing 133±11 kg, from two farms were used. Pig locations were evaluated on truck compartment considering front, middle and rear (TCL) position and top or botton decks (LUD). The following effects were considered in the statistical model: block (BL= farm), FT, TCL, LUD and the interaction between BL and FT. The FT affected significantly the pH1 of Longissimus dorsi (LD) muscle, and pHu of Semispinalis capitis (SC), Longissimus dorsi (LD) and Semimembranosus (SM) muscles. Fasting time at farm equal or shorter than 12 hours resulted in carcasses with lower pHu values at LD and SM muscles and fasting time above 15 hours resulted in higher pHu on SC. There were no observed effect (p>0.05) of the evaluated sources of variation on DLL. TCL affected pH1 of SC, LD and SM muscles, and pHu of LD and SM muscles. Pigs located in middle or rear position in the lorry had no difference in pH1 of the evaluated muscles. But pigs located in the middle position of the lorry had greater values of pHu on LD and SM. It is stated that pigs fasting time at farm need to be close to 15 hours in aim of obtain higher frequency of pHu values in the normal range (5.55

Monte Carlo and analytical calculation of lateral deflection of proton beams in homogeneous targets

Proton radiation therapy is a precise form of radiation therapy, but the avoidance of damage to critical normal tissues and the prevention of geographical tumor misses require accurate knowledge of the dose delivered to the patient and the verification of his position demand a precise imaging technique. In proton therapy facilities, the X-ray Computed Tomography (xCT) is the preferred technique for the planning treatment of patients. This situation has been changing nowadays with the development of proton accelerators for health care and the increase in the number of treated patients. In fact, protons could be more efficient than xCT for this task. One essential difficulty in pCT image reconstruction systems came from the scattering of the protons inside the target due to the numerous small-angle deflections by nuclear Coulomb fields. The purpose of this study is the comparison of an analytical formulation for the determination of beam lateral deflection, based on Molière's theory and Rutherford scattering with Monte Carlo calculations by SRIM 2008 and MCNPX codes. © 2010 American Institute of Physics.