930 resultados para Molecules - Models - Computer simulation


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An experimental model and a mathematical model with the introduction of a ramp in the channel of Obenaus model are presented. The aim is to present a better reproduction of the real layer pollution deposited on the HV insulators. This better reproduction is obtained from two types of thickness variation: the introduction of a ramp (soft variation) and the introduction of a step (sudden variation). The computational simulations and the experimental data suggest that the introduction of the ramp is the better reproduction of the layer pollution. The ramp approximates to the real layer pollution more than the step.

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The performance of the three-phase core type transformers, under AC/DC double excitation is discussed in this work. It is presented a mathematical model that considers the mutual coupling between phases and the magnetic nonlinearity. The validity of the proposed model is verified by means of the experimental and simulated results.

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This work presents a numerical model to simulate refrigerant flow through capillary tubes, commonly used as expansion devices in refrigeration systems. The capillary tube is considered straight and horizontal. The flow is taken as one-dimensional and adiabatic. Steady state and thermodynamic equilibrium conditions are assumed. The two-fluid model, involving four conservation equations and considering the hidrodynamic nonequilibrium between the liquid and vapor phases is applied to the flow region. The pressure profiles and the mass flow rates given by the model are compared with experimental data.

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This paper presents a viscous three-dimensional simulations coupling Euler and boundary layer codes for calculating flows over arbitrary surfaces. The governing equations are written in a general non orthogonal coordinate system. The Levy-Lees transformation generalized to three-dimensional flows is utilized. The inviscid properties are obtained from the Euler equations using the Beam and Warming implicit approximate factorization scheme. The resulting equations are discretized and approximated by a two-point fmitedifference numerical scheme. The code developed is validated and applied to the simulation of the flowfield over aerospace vehicle configurations. The results present good correlation with the available data.

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Classical shell-and-tube heat exchangers are usually equipped with segmental baffles. These baffles serve two basic functions: (a) they provide tube supports, thereby preventing or reducing mechanical problems, such as sagging or vibration; (b) they direct the fluid flow over the tubes so as to introduce a cross-flow component, thereby increasing the heat transfer. Segmented baffles have several sources of performance loss, some due to various leakage flows and others caused by stagnation zones. A new concept of longitudinal flow heat exchanger - based on placing twisted tapes along the tube bundle subchannels - was developed to mitigate drawbacks of other types of tubular heat exchangers. In this paper, a numerical model has been implemented in order to simulate the thermal-hydraulic feature of tubular heat exchangers equipped either with segmental baffles or with subchannel twisted tapes. The tube bundle has been described by means of an equivalent porous medium type model, allowing a macroscopic description of the shell-side flow. The basic equations - continuity, momentum and energy - have been solved by using the finite volume method. Typical numerical results have been compared with experimental data, reaching a very good agreement. A comparative analysis of different types of heat exchangers has been carried out, revealing the satisfactory thermal-hydraulic efficiency level of the twisted tapes heat exchangers.

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The purpose of this work is to study the preparation and spectroscopic behavior of the europium diphenylphosphinate complex -Eu(DPP)3. Elemental and thermogravimetric analysis, powder X-ray diffractometry, and infrared spectroscopy were applied to characterize the formula of the final product and the sixfold coordination of the Eu3+ ion. Excitation and emission spectra have been recorded at liquid nitrogen and room temperatures. The 5D0→7F2 transition intensity decreases when T decreases in comparison to the 5D0→7F1 transition intensity. Molecular mechanic calculations were developed in order to obtain the spatial coordinates of the Eu3+ and ligand ions. The simple overlap model was used to calculate the total splitting of the 5D0→7F1 transition, 5D0→7F0/5D 0→7F2 ntensity ratio and the intensity parameters, Ωλ (λ=2 and 4). Good agreements between theoretical predictions and experimental results have been obtained with g=2/3 as the effective charge and α=0.8×10-24 cm3 as the isotropic polarizability of the oxygen. © 1998 Elsevier Science S.A.

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Er3+:LiYF4 single crystal has been studied by absorption and fluorescence spectroscopy in the IR-visible-UV (0-44000 cm-1) region from 4.2 K to room temperature. Polarized spectra were recorded in order to assign numerous Stark levels of electronic transitions mentioned but not attributed before in the related literature and to discuss the irreducible representations (irreps) of the 4I15/2 sublevels. A parametric hamiltonian, including free ion (Eν, α, β, γ, Tλ, ζ, Mk and Pi) and crystal field parameters (B2 0, B4 0, B4 4, B6 0 and B6 4) in an approximate D2d symmetry for the rare earth site in this scheelite type structure, was used to simulate 109 energy positions of the Er ion with a r.m.s. standard deviation of 14.6 cm-1. A comparison with previously published results for Nd3+ in the same matrix is done. © 1998 Elsevier Science S.A.

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The behaviors of an arc-shaped stator induction machine (the sector-motor) and a disc-secondary linear induction motor are analyzed in this work for different values of the frequency. Variable frequency is produced by a voltage source controlled-current inverter which keeps constant the r.m.s. value of the phase current, also assuring a sinusoidal waveform. For the simulations of the machine developed thrust, an equivalent circuit is used. It is obtained through the application of the one-dimensional theory to the modeling. The circuit parameters take into account the end effects, always present is these kind of machines. The phase current waveforms are analyzed for their harmonic contents. Experimental measurements were carried out in laboratory and are presented with the simulations, for comparison.

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Water waves generated by a solid mass is a complex phenomenon discussed in this paper by numerical and experimental approaches. A model based on shallow water equations with shocks (Saint Venant) has developed. It can reproduce the amplitude and the energy of the wave quite well, but because it consistently generates a hydraulic jump, it is able to reproduce the profile, in the case of high relative thickness of slide, but in the case of small relative thickness it is unable to reproduce the amplitude of the wave. As the momentum conservation is not verified during the phase of wave creation, a second technique based on discharge transfer coefficient α, is introduced at the zone of impact. Numerical tests have been performed and validated this technique from the experimental results of the wave's height obtained in a flume.

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In recent years, many researchers in the field of biomedical sciences have made successful use of mathematical models to study, in a quantitative way, a multitude of phenomena such as those found in disease dynamics, control of physiological systems, optimization of drug therapy, economics of the preventive medicine and many other applications. The availability of good dynamic models have been providing means for simulation and design of novel control strategies in the context of biological events. This work concerns a particular model related to HIV infection dynamics which is used to allow a comparative evaluation of schemes for treatment of AIDS patients. The mathematical model adopted in this work was proposed by Nowak & Bangham, 1996 and describes the dynamics of viral concentration in terms of interaction with CD4 cells and the cytotoxic T lymphocytes, which are responsible for the defense of the organism. Two conceptually distinct techniques for drug therapy are analyzed: Open Loop Treatment, where a priori fixed dosage is prescribed and Closed Loop Treatment, where the doses are adjusted according to results obtained by laboratory analysis. Simulation results show that the Closed Loop Scheme can achieve improved quality of the treatment in terms of reduction in the viral load and quantity of administered drugs, but with the inconvenience related to the necessity of frequent and periodic laboratory analysis.

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This paper analyzes the thermal storage characteristics of aluminum plates in furnaces during their heating for lamination under two sources of heat: an electrical resistance bank and a combustion process carried out with natural gas. The set of equations to model the furnace under operation with electrical energy, for air as the fluid, is presented. This supports the theoretical analysis for the system under operation with natural gas combustion products. A numerical procedure, using the software ANSYS, is applied to determine the convection heat transfer coefficients for heating by the air flow. Temperatures measured in a plate inside a real furnace are used as parameters to determine these coefficients. Then convection and radiation heat transfer coefficients are determined for the natural gas combustion products. Results are compared, indicating a possible gain of 5.5 h in relation to a 19.5 h period of conventional electrical heating per plate.

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A nonthermal quantum mechanical statistical fragmentation model based on tunneling of particles through potential barriers is studied in compact two- and three-dimensional systems. It is shown that this fragmentation dynamics gives origin to several static and dynamic scaling relations. The critical exponents are found and compared with those obtained in classical statistical models of fragmentation of general interest, in particular with thermal fragmentation involving classical processes over potential barriers. Besides its general theoretical interest, the fragmentation dynamics discussed here is complementary to classical fragmentation dynamics of interest in chemical kinetics and can be useful in the study of a number of other dynamic processes such as nuclear fragmentation. ©2000 The American Physical Society.

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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

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Smart material technology has become an area of increasing interest for the development of lighter and stronger structures which are able to incorporate actuator and sensor capabilities for collocated control. In the design of actively controlled structures, the determination of the actuator locations and the controller gains, is a very important issue. For that purpose, smart material modelling, modal analysis methods, control and optimization techniques are the most important ingredients to be taken into account. The optimization problem to be solved in this context presents two interdependent aspects. The first one is related to the discrete optimal actuator location selection problem, which is solved in this paper using genetic algorithms. The second is represented by a continuous variable optimization problem, through which the control gains are determined using classical techniques. A cantilever Euler-Bernoulli beam is used to illustrate the presented methodology.

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Relaxed conditions for the stability study of nonlinear, continuous and discrete-time systems given by fuzzy models are presented. A theoretical analysis shows that the proposed method provides better or at least the same results of the methods presented in the literature. Digital simulations exemplify this fact. These results are also used for the fuzzy regulators design. The nonlinear systems are represented by the fuzzy models proposed by Takagi and Sugeno. The stability analysis and the design of controllers are described by LMIs (Linear Matrix Inequalities), that can be solved efficiently by convex programming techniques. The specification of the decay rate, constraints on control input and output are also described by LMIs. Finally, the proposed design method is applied in the control of an inverted pendulum.