QSAR-3D/CoMFA em compostos imídicos com atividade antinociceptiva

Imide compounds have shown biological activity. These compounds can be easily synthesized with good yields. The objective of this paper was the rational planning of imides and sulfonamides with antinociceptive activity using the 3D-QSAR/CoMFA approach. The studies were performed using two data sets. The first set consisted of 39 cyclic imides while the second set consisted of 39 imides and 15 sulfonamides. The 3D- QSAR/CoMFA models have shown that the steric effect is important for the antinociceptive activity of imide and sulphonamide compounds. Ten new compounds with improved potential antinociceptive activity have been proposed by de novo design leapfrog simulations.

Synthesis and magnetic properties of heteronuclear 3d-4f compound

A novel heteronuclear 3d-4f compound having formula NdCu3L3·13H2O (where H3L = Schiff base derived from 5-bromosalicylaldehyde and glycylglycine and L³ = C11H8 N2O4Br) was obtained. It was characterized by elemental and thermal analyses and magnetic measurements. The Cu(II)-Nd(III) compound is stable up to 323 K. During dehydration process the water molecules are lost in two stages. The magnetic susceptibility data for this complex change with temperature according to the Curie-Weiss law with theta = -35 K. The magnetic moment values decrease from 5.00µB at 303 K to 4.38µB at 76 K.

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.

Spatio-temporal modelling of the duration of the cotton cycle in the State Of Goiás, Brazil

The objective of this work was to develop and validate a mathematical model to estimate the duration of cotton (Gossypium hirsutum L. r. latifolium hutch) cycle in the State of Goiás, Brazil, by applying the method of growing degree-days (GD), and considering, simultaneously, its time-space variation. The model was developed as a linear combination of elevation, latitude, longitude, and Fourier series of time variation. The model parameters were adjusted by using multiple-linear regression to the observed GD accumulated with air temperature in the range of 15°C to 40°C. The minimum and maximum temperature records used to calculate the GD were obtained from 21 meteorological stations, considering data varying from 8 to 20 years of observation. The coefficient of determination, resulting from the comparison between the estimated and calculated GD along the year was 0.84. Model validation was done by comparing estimated and measured crop cycle in the period from cotton germination to the stage when 90 percent of bolls were opened in commercial crop fields. Comparative results showed that the model performed very well, as indicated by the Pearson correlation coefficient of 0.90 and Willmott agreement index of 0.94, resulting in a performance index of 0.85.

Uncertainties of the 137Cs technique for validation of soil redistribution modelling in a semiarid meso-scale watershed

Scarcity of long-term series of sediment-related variables has led watershed managers to apply mathematical models to simulate sediment fluxes. Due to the high efforts for installation and maintenance of sedimentological gauges, tracers have been pointed out as an alternative to validate soil redistribution modelling. In this study, the 137Cs technique was used to assess the WASA-SED model performance at the Benguê watershed (933 km²), in the Brazilian semiarid. Qualitatively, good agreement was found among the 137Cs technique and the WASA-SED model results. Nonetheless, quantitatively great differences, up to two orders of magnitude, were found between the two methods. Among the uncertainties inherent to the 137Cs technique, definition of the reference inventory seems to be a major source of imprecision. In addition, estimations of water and sediment fluxes with mathematical models usually also present high uncertainty, contributing to the quantitative differences of the soil redistribution estimates with the two methods.

Modelling head loss along emitting pipes using dimensional analysis

Local head losses must be considered in estimating properly the maximum length of drip irrigation laterals. The aim of this work was to develop a model based on dimensional analysis for calculating head loss along laterals accounting for in-line drippers. Several measurements were performed with 12 models of emitters to obtain the experimental data required for developing and assessing the model. Based on the Camargo & Sentelhas coefficient, the model presented an excellent result in terms of precision and accuracy on estimating head loss. The deviation between estimated and observed values of head loss increased according to the head loss and the maximum deviation reached 0.17 m. The maximum relative error was 33.75% and only 15% of the data set presented relative errors higher than 20%. Neglecting local head losses incurred a higher than estimated maximum lateral length of 19.48% for pressure-compensating drippers and 16.48% for non pressure-compensating drippers.

Kinematic analysis and modelling of biped locomotion systems

This paper presents the kinematic study of robotic biped locomotion systems. The main purpose is to determine the kinematic characteristics and the system performance during walking. For that objective, the prescribed motion of the biped is completely characterised in terms of five locomotion variables: step length, hip height, maximum hip ripple, maximum foot clearance and link lengths. In this work, we propose four methods to quantitatively measure the performance of the walking robot: energy analysis, perturbation analysis, lowpass frequency response and locomobility measure. These performance measures are discussed and compared in determining the robustness and effectiveness of the resulting locomotion.

Advances in modelling of mechatronic systems: the toolset FASIM_C++ for the simulation of vehicle dynamics

The increasing complexity of controller systems, applied in modern passenger cars, requires adequate simulation tools. The toolset FASIM_C++, described in the following, uses complex vehicle models in three-dimensional vehicle dynamics simulation. The structure of the implemented dynamic models and the generation of the equations of motion applying the method of kinematic differentials is explained briefly. After a short introduction in methods of event handling, several vehicle models and applications like controller development, roll-over simulation and real-time-simulation are explained. Finally some simulation results are presented.

Be-Fe coupled method for the analysis of 3D elastodynamic problems in the time domain

By coupling the Boundary Element Method (BEM) and the Finite Element Method (FEM) an algorithm that combines the advantages of both numerical processes is developed. The main aim of the work concerns the time domain analysis of general three-dimensional wave propagation problems in elastic media. In addition, mathematical and numerical aspects of the related BE-, FE- and BE/FE-formulations are discussed. The coupling algorithm allows investigations of elastodynamic problems with a BE- and a FE-subdomain. In order to observe the performance of the coupling algorithm two problems are solved and their results compared to other numerical solutions.

Application of a non isotropic turbulence model to stable atmospheric flows and dispersion over 3D topography

A non isotropic turbulence model is extended and applied to three dimensional stably stratified flows and dispersion calculations. The model is derived from the algebraic stress model (including wall proximity effects), but it retains the simplicity of the "eddy viscosity" concept of first order models. The "modified k-epsilon" is implemented in a three dimensional numerical code. Once the flow is resolved, the predicted velocity and turbulence fields are interpolated into a second grid and used to solve the concentration equation. To evaluate the model, various steady state numerical solutions are compared with small scale dispersion experiments which were conducted at the wind tunnel of Mitsubishi Heavy Industries, in Japan. Stably stratified flows and plume dispersion over three distinct idealized complex topographies (flat and hilly terrain) are studied. Vertical profiles of velocity and pollutant concentration are shown and discussed. Also, comparisons are made against the results obtained with the standard k-epsilon model.

Modelling of mechanical properties of CRFC composites under flexure loading

Carbon Fibre Reinforced Carbon (CFRC) Composites are increasing their applications due to their high strength and Young’s Modulus at high temperatures in inert atmosphere. Although much work has been done on processing and structure and properties relationship, few studies have addressed the modelling of mechanical properties. This work is divided in two parts. In the first part, a modelling of mechanical properties was carried out for two bi-directional composites using a model based on the Bernoulli-Euler theory for symmetric laminated beams. In the second part, acoustic emission (AE) was used as an auxiliary technique for monitoring the failure process of the composites. Differences in fracture behaviour are reflected in patterns of AE.

The Shadow Moiré method using the phase shifting technique and digital image processing: computational implementation and application to the 3D-reconstruction of a buckled plate

The Shadow Moiré fringe patterns are level lines of equal depth generated by interference between a master grid and its shadow projected on the surface. In simplistic approach, the minimum error is about the order of the master grid pitch, that is, always larger than 0,1 mm, resulting in an experimental technique of low precision. The use of a phase shift increases the accuracy of the Shadow Moiré technique. The current work uses the phase shifting method to determine the surfaces three-dimensional shape using isothamic fringe patterns and digital image processing. The current study presents the method and applies it to images obtained by simulation for error evaluation, as well as to a buckled plate, obtaining excellent results. The method hands itself particularly useful to decrease the errors in the interpretation of the Moiré fringes that can adversely affect the calculations of displacements in pieces containing many concave and convex regions in relatively small areas.

Accuracy of modelling and identification of malfunctions in rotor systems: experimental results

The accuracy of modelling of rotor systems composed of rotors, oil film bearings and a flexible foundation, is evaluated and discussed in this paper. The model validation of different models has been done by comparing experimental results with numerical results by means. The experimental data have been obtained with a fully instrumented four oil film bearing, two shafts test rig. The fault models are then used in the frame of a model based malfunction identification procedure, based on a least square fitting approach applied in the frequency domain. The capability of distinguishing different malfunctions has been investigated, even if they can create similar effects (such as unbalance, rotor bow, coupling misalignment and others) from shaft vibrations measured in correspondence of the bearings.

Fluid dynamic modelling and simulation of circulating fluidized bed reactors: importance of the interface turbulence transfer

The main objective of this work is to analyze the importance of the gas-solid interface transfer of the kinetic energy of the turbulent motion on the accuracy of prediction of the fluid dynamic of Circulating Fluidized Bed (CFB) reactors. CFB reactors are used in a variety of industrial applications related to combustion, incineration and catalytic cracking. In this work a two-dimensional fluid dynamic model for gas-particle flow has been used to compute the porosity, the pressure, and the velocity fields of both phases in 2-D axisymmetrical cylindrical co-ordinates. The fluid dynamic model is based on the two fluid model approach in which both phases are considered to be continuous and fully interpenetrating. CFB processes are essentially turbulent. The model of effective stress on each phase is that of a Newtonian fluid, where the effective gas viscosity was calculated from the standard k-epsilon turbulence model and the transport coefficients of the particulate phase were calculated from the kinetic theory of granular flow (KTGF). This work shows that the turbulence transfer between the phases is very important for a better representation of the fluid dynamics of CFB reactors, especially for systems with internal recirculation and high gradients of particle concentration. Two systems with different characteristics were analyzed. The results were compared with experimental data available in the literature. The results were obtained by using a computer code developed by the authors. The finite volume method with collocated grid, the hybrid interpolation scheme, the false time step strategy and SIMPLEC (Semi-Implicit Method for Pressure Linked Equations - Consistent) algorithm were used to obtain the numerical solution.

Gas-solid two-phase flow in the riser of circulating fluidized beds: mathematical modelling and numerical simulation

A mathematical model is developed for gas-solids flows in circulating fluidized beds. An Eulerian formulation is followed based on the two-fluids model approach where both the fluid and the particulate phases are treated as a continuum. The physical modelling is discussed, including the formulation of boundary conditions and the description of the numerical methodology. Results of numerical simulation are presented and discussed. The model is validated through comparison to experiment, and simulation is performed to investigate the effects on the flow hydrodynamics of the solids viscosity.