Técnicas para análise de desempenho de computadores

A series of open source benchmarks for computer performance analysis of personal computers with a focus on computational chemistry calculations is presented. The results returned by these tests are discussed and used to correlate with the actual performance of a set of computers available for research on two computing intensive fields of chemistry, quantum chemical and molecular simulation calculations.

Estrutura e propriedades de elipticinas

The ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo methods. The results showed a good correlation between the solvation energies in water obtained with the continuum model and the Monte Carlo simulation. Molecular descriptors were considered in the development of QSAR models using the DNA association constant (log Kapp) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.

Uma perspectiva computacional sobre catálise enzimática

Enzymes are extremely efficient catalysts. Here, part of the mechanisms proposed to explain this catalytic power will be compared to quantitative experimental results and computer simulations. Influence of the enzymatic environment over species along the reaction coordinate will be analysed. Concepts of transition state stabilisation and reactant destabilisation will be confronted. Divided site model and near-attack conformation hypotheses will also be discussed. Molecular interactions such as covalent catalysis, general acid-base catalysis, electrostatics, entropic effects, steric hindrance, quantum and dynamical effects will also be analysed as sources of catalysis. Reaction mechanisms, in particular that catalysed by protein tyrosine phosphatases, illustrate the concepts.

Probing the (empirical) quantum structure embedded in the periodic table with an effective Bohr model

The atomic shell structure can be observed by inspecting the experimental periodic properties of the Periodic Table. The (quantum) shell structure emerges from these properties and in this way quantum mechanics can be explicitly shown considering the (semi-)quantitative periodic properties. These periodic properties can be obtained with a simple effective Bohr model. An effective Bohr model with an effective quantum defect (u) was considered as a probe in order to show the quantum structure embedded in the Periodic Table. u(Z) shows a quasi-smoothed dependence of Z, i.e., u(Z) ≈ Z2/5 - 1.

GLOBAL AND LOCAL REACTIVITY DESCRIPTORS FOR PICLORAM HERBICIDE: A THEORETICAL QUANTUM STUDY

In this work, we studied the reactivity of picloram in the aqueous phase at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G(2d,2p) levels of theory through global and local reactivity descriptors. The results obtained at the MP2 level indicate that the cationic form of picloram exhibits the highest hardness while the anionic form is the most nucleophilic. From the Fukui function values, the most reactive site for electrophilic and free radical attacks are on the nitrogen in the pyridine ring. The more reactive sites for nucleophilic attacks are located on the nitrogen atom of the amide group and on the carbon atoms located at positions 2 and 3 in the pyridine ring.

TRIHALOMETANOS EM ÁGUA POTÁVEL E RISCOS DE CÂNCER: SIMULAÇÃO USANDO POTENCIAL DE INTERAÇÃO E TRANSFORMAÇÕES DE BÄCKLUND

We briefly investigated the well-known correlation of trihalomethanes, present in fresh water, with cancer hazard in humans. A transient alternative method of chemical simulation using Bäcklund Transformations and Quantum Mechanics is presented. Finally, the method was applied to simulate the interaction between Trichloridemethane and Alanine - as well as its amino and carboxyl groups.

A risk infection simulation model for fusarium head blight of wheat

Fusarium Head Blight (FHB) is a disease of great concern in wheat (Triticum aestivum). Due to its relatively narrow susceptible phase and environmental dependence, the pathosystem is suitable for modeling. In the present work, a mechanistic model for estimating an infection index of FHB was developed. The model is process-based driven by rates, rules and coefficients for estimating the dynamics of flowering, airborne inoculum density and infection frequency. The latter is a function of temperature during an infection event (IE), which is defined based on a combination of daily records of precipitation and mean relative humidity. The daily infection index is the product of the daily proportion of susceptible tissue available, infection frequency and spore cloud density. The model was evaluated with an independent dataset of epidemics recorded in experimental plots (five years and three planting dates) at Passo Fundo, Brazil. Four models that use different factors were tested, and results showed all were able to explain variation for disease incidence and severity. A model that uses a correction factor for extending host susceptibility and daily spore cloud density to account for post-flowering infections was the most accurate explaining 93% of the variation in disease severity and 69% of disease incidence according to regression analysis.

Adherence and perceptions regarding simulation training in undergraduate health Sciences

BACKGROUND: Simulation techniques are spreading rapidly in medicine. Suc h resources are increasingly concentrated in Simulation Laboratories. The MSRP-USP is structuring such a laboratory and is interested in the prevalence of individual initiatives that could be centralized there. The MSRP-USP currently has five full-curriculum courses in the health sciences: Medicine, Speech Therapy, Physical Therapy, Nutrition, and Occupational Therapy, all consisting of core disciplines. GOAL: To determine the prevalence of simulation techniques in the regular courses at MSRP-USP. METHODS: Coordinators of disciplines in the various courses were interviewed using a specifically designed semi-structured questionnaire, and all the collected data were stored in a dedicated database. The disciplines were grouped according to whether they used (GI) or did not use (GII) simulation resources. RESULTS AND DISCUSSION: 256 disciplines were analyzed, of which only 18.3% used simulation techniques, varying according to course: Medicine (24.7.3%), Occupational Therapy (23.0%), Nutrition (15.9%), Physical Therapy (9.8%), and Speech Therapy (9.1%). Computer simulation programs predominated (42.5%) in all five courses. The resources were provided mainly by MSRP-USP (56.3%), with additional funding coming from other sources based on individual initiatives. The same pattern was observed for maintenance. There was great interest in centralizing the resources in the new Simulation Laboratory in order to facilitate maintenance, but there was concern about training and access to the material. CONCLUSIONS: 1) The MSRP-USP simulation resources show low complexity and are mainly limited to computer programs; 2) Use of simulation varies according to course, and is most prevalent in Medicine; 3) Resources are scattered across several locations, and their acquisition and maintenance depend on individual initiatives rather than central coordination or curricular guidelines

Measurement and simulation of solar radiation availability in relation to the growth of coffee plants in an agroforestry system with rubber trees

Solar radiation is an important factor for plant growth, being its availability to understory crops strongly modified by trees in an Agroforestry System (AFS). Coffee trees (Coffea arabica - cv. Obatã IAC 1669-20) were planted at a 3.4 x 0.9 m spacing inside and aside rows of monocrops of 12 year-old rubber trees (Hevea spp.), in Piracicaba-SP, Brazil (22º42'30" S, 47º38'00" W - altitude: 546m). One-year-old coffee plants exposed to 25; 30; 35; 40; 45; 80; 90; 95 and 100% of the total solar radiation were evaluated according to its biophysical parameters of solar radiation interception and capture. The Goudriaan (1977) adapted by Bernardes et al. (1998) model for radiation attenuation fit well to the measured data. Coffee plants tolerate a decrease in solar radiation availability to 50% without undergoing a reduction on growth and LAI, which was approximately 2m².m-2 under this condition. Further reductions on the availability of solar radiation caused a reduction in LAI (1.5m².m-2), thus poor land cover and solar radiation interception, resulting in growth reduction.

MODELING AND SIMULATION OF RELIEF INFLUENCE ON EUCALYPTUS FORESTS: INTERACTION BETWEEN SOLAR IRRADIANCE AND PRODUCTIVITY

ABSTRACT This study aimed to verify the differences in radiation intensity as a function of distinct relief exposure surfaces and to quantify these effects on the leaf area index (LAI) and other variables expressing eucalyptus forest productivity for simulations in a process-based growth model. The study was carried out at two contrasting edaphoclimatic locations in the Rio Doce basin in Minas Gerais, Brazil. Two stands with 32-year-old plantations were used, allocating fixed plots in locations with northern and southern exposure surfaces. The meteorological data were obtained from two automated weather stations located near the study sites. Solar radiation was corrected for terrain inclination and exposure surfaces, as it is measured based on the plane, perpendicularly to the vertical location. The LAI values collected in the field were used. For the comparative simulations in productivity variation, the mechanistic 3PG model was used, considering the relief exposure surfaces. It was verified that during most of the year, the southern surfaces showed lower availability of incident solar radiation, resulting in up to 66% losses, compared to the same surface considered plane, probably related to its geographical location and higher declivity. Higher values were obtained for the plantings located on the northern surface for the variables LAI, volume and mean annual wood increase, with this tendency being repeated in the 3PG model simulations.

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.

Application of simulated annealing in simulation and optimization of drying process of Zea mays malt

Kinetic simulation and drying process optimization of corn malt by Simulated Annealing (SA) for estimation of temperature and time parameters in order to preserve maximum amylase activity in the obtained product are presented here. Germinated corn seeds were dried at 54-76 °C in a convective dryer, with occasional measurement of moisture content and enzymatic activity. The experimental data obtained were submitted to modeling. Simulation and optimization of the drying process were made by using the SA method, a randomized improvement algorithm, analogous to the simulated annealing process. Results showed that seeds were best dried between 3h and 5h. Among the models used in this work, the kinetic model of water diffusion into corn seeds showed the best fitting. Drying temperature and time showed a square influence on the enzymatic activity. Optimization through SA showed the best condition at 54 ºC and between 5.6h and 6.4h of drying. Values of specific activity in the corn malt were found between 5.26±0.06 SKB/mg and 15.69±0,10% of remaining moisture.

Auger-type granular fertylizer distributor: matemathical model and dynamic simulation

The objective of this study was to model mathematically and to simulate the dynamic behavior of an auger-type fertilizer applicator (AFA) in order to use the variable-rate application (VRA) and reduce the coefficient of variation (CV) of the application, proposing an angular speed controller θ' for the motor drive shaft. The input model was θ' and the response was the fertilizer mass flow, due to the construction, density of fertilizer, fill factor and the end position of the auger. The model was used to simulate a control system in open loop, with an electric drive for AFA using an armature voltage (V A) controller. By introducing a sinusoidal excitation signal in V A with amplitude and delay phase optimized and varying θ' during an operation cycle, it is obtained a reduction of 29.8% in the CV (constant V A) to 11.4%. The development of the mathematical model was a first step towards the introduction of electric drive systems and closed loop control for the implementation of AFA with low CV in VRA.

Modeling and simulation of forced-air cooling of strawberries using variable convective coefficient

In the forced-air cooling process of fruits occurs, besides the convective heat transfer, the mass transfer by evaporation. The energy need in the evaporation is taken from fruit that has its temperature lowered. In this study it has been proposed the use of empirical correlations for calculating the convective heat transfer coefficient as a function of surface temperature of the strawberry during the cooling process. The aim of this variation of the convective coefficient is to compensate the effect of evaporation in the heat transfer process. Linear and exponential correlations are tested, both with two adjustable parameters. The simulations are performed using experimental conditions reported in the literature for the cooling of strawberries. The results confirm the suitability of the proposed methodology.

Simulation of the energy performance of maize production integrated to pig farming

The study evaluated the energy performance of pig farming integrated with maize production in mechanized no-tillage system. In this proposed conception of integration, the swine excrement is used as fertilizers in the maize crop. The system was designed involving the activities associated to the pig management and maize production (soil management, cultivation and harvest). A one-year period of analysis was considered, enabling the production of three batches of pigs and two crops of maize. To evaluate the energy performance, three indicators were created: energy efficiency, use of non-renewable resources efficiency and cost of non-renewable energy to produce protein. The energy inputs are composed by the inputs and infrastructure used by the breeding of pigs and maize production, as well as the solar energy incident on the agroecosystem. The energy outputs are represented by the products (finished pigs and maize). The results obtained in the simulation indicates that the integration improves the energy performance of pig farms, with an increase in the energy efficiency (186%) as well as in the use of the non-renewable energy resources efficiency (352%), while reducing the cost of non-renewable energy to produce protein (‑58%).