234 resultados para QSAR modeling


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The effects of turbulent Reynolds number, Ret, on the transport of scalar dissipation rate of reaction progress variable in the context of Reynolds averaged Navier-Stokes simulations have been analyzed using three-dimensional simplified chemistry-based direct numerical simulation (DNS) data of freely propagating turbulent premixed flames with different values of Ret. Scaling arguments have been used to explain the effects of Ret on the turbulent transport, scalar-turbulence interaction, and the combined reaction and molecular dissipation terms. Suitable modifications to the models for these terms have been proposed to account for Ret effects, and the model parameters include explicit Ret dependence. These expressions approach expected asymptotic limits for large values of Ret. However, turbulent Reynolds number Ret does not seem to have any major effects on the modeling of the term arising from density variation. Copyright © Taylor and Francis Group, LLC.

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This book presents physics-based models of bipolar power semiconductor devices and their implementation in MATLAB and Simulink. The devices are subdivided into different regions, and the operation in each region, along with the interactions at the interfaces which are analyzed using basic semiconductor physics equations that govern their behavior. The Fourier series solution is used to solve the ambipolar diffusion equation in the lightly doped drift region of the devices. In addition to the external electrical characteristics, internal physical and electrical information, such as the junction voltages and the carrier distribution in different regions of the device, can be obtained using the models. Table of Contents: Introduction to Power Semiconductor Device Modeling/Physics of Power Semiconductor Devices/Modeling of a Power Diode and IGBT/IGBT Under an Inductive Load-Switching Condition in Simulink/Parameter Extraction. © 2013 by Morgan & Claypool.

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The finite element method (FEM) is growing in popularity over the pressure diagram/hand calculation method for analysis of excavation systems in general and deep soil mixing excavations in particular. In this paper, a finite element analysis is used to study the behavior of a deep mixed excavation. Through the use of Plaxis (a FEM software program), the construction sequence is simulated by following the various construction phases allowing for deflections due to strut or anchor installation to be predicted. The numerical model used in this study simulates the soil cement columns as a continuous wall matching the bending stiffness of the actual wall. Input parameters based on laboratory tests and modeling assumptions are discussed. An example of the approach is illustrated using the Islais Creek Transport/Storage Project in San Francisco, California. Copyright ASCE 2006.

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The response of clay is highly dependent on straining and loading rate. To obtain a realistic prediction of the response for time dependent problems, it is essential to use a model that accounts for rate effects in the stress-strain-strength properties of soils. The proposed model has been expanded from the existing SIMPLE DSS framework to account for the strain rate effects on clays in simple shear conditions. In accordance with the findings in the existing literature, soil response displays a unique relationship between shear strength and strain rate. The predicting model is illustrated with a limited test data. Copyright ASCE 2006.

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Submarine landslides pose considerable hazards to coastal communities and offshore structures. The difficulty and cost of obtaining undisturbed samples of offshore soils for determining material properties required for slope stability analyses contribute to the complexity of the problem. There are significant advantages in using a simplified model for the seismic response of submarine slopes, compatible with the limited amount of information that can be realistically gathered, but still able to capture the key elements of clay behavior. This paper illustrates the process of parameter determination and calibration of the SIMPLE DSS model, developed for the study of seismic triggering of submarine slope instabilities. The selection of parameters and predictions of monotonic and cyclic simple shear response are carried out for Boston Blue Clay, a marine clay extensively studied and with a large experimental database available in the literature. The results show that the simplified model is able to reproduce the important trends in the response of the soil, especially in accounting for the effect of the slope.

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Assessment of seismic performance and estimation of permanent displacements for submerged slopes require the accurate description of the soil's stress-strain-strength relationship under irregular cyclic loading. The geological profile of submerged slopes on the continental shelf typically consists of normally to lightly overconsolidated clays with depths ranging from a few meters to a few hundred meters and very low slope angles. This paper describes the formulation of a simplified effective-stress-based model, which is able to capture the key aspects of the cyclic behavior of normally consolidated clays. The proposed constitutive law incorporates anisotropic hardening and bounding surface principles to allow the user to simulate different shear strain and stress reversal histories as well as provide realistic descriptions of the accumulation of plastic shear strains and excess pore pressure during successive loading cycles. (C) 2000 Published by Elsevier Science Ltd. | Assessment of seismic performance and estimation of permanent displacements for submerged slopes require the accurate description of the soil's stress-strain-strength relationship under irregular cyclic loading. The geological profile of submerged slopes on the continental shelf typically consists of normally to lightly overconsolidated clays with depths ranging from a few meters to a few hundred meters and very low slope angles. This paper describes the formulation of a simplified effective-stress-based model, which is able to capture the key aspects of the cyclic behavior of normally consolidated clays. The proposed constitutive law incorporates anisotropic hardening and bounding surface principles to allow the user to simulate different shear strain and stress reversal histories as well as provide realistic descriptions of the accumulation of plastic shear strains and excess pore pressures during successive loading cycles.

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Midbrain dopaminergic neurons are endowed with endogenous slow pacemaking properties. In recent years, many different groups have studied the basis for this phenomenon, often with conflicting conclusions. In particular, the role of a slowly-inactivating L-type calcium channel in the depolarizing phase between spikes is controversial, and the analysis of slow oscillatory potential (SOP) recordings during the blockade of sodium channels has led to conflicting conclusions. Based on a minimal model of a dopaminergic neuron, our analysis suggests that the same experimental protocol may lead to drastically different observations in almost identical neurons. For example, complete L-type calcium channel blockade eliminates spontaneous firing or has almost no effect in two neurons differing by less than 1% in their maximal sodium conductance. The same prediction can be reproduced in a state of the art detailed model of a dopaminergic neuron. Some of these predictions are confirmed experimentally using single-cell recordings in brain slices. Our minimal model exhibits SOPs when sodium channels are blocked, these SOPs being uncorrelated with the spiking activity, as has been shown experimentally. We also show that block of a specific conductance (in this case, the SK conductance) can have a different effect on these two oscillatory behaviors (pacemaking and SOPs), despite the fact that they have the same initiating mechanism. These results highlight the fact that computational approaches, besides their well known confirmatory and predictive interests in neurophysiology, may also be useful to resolve apparent discrepancies between experimental results. © 2011 Drion et al.

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DYN3D reactor dynamics nodal diffusion code was originally developed for the analysis of Light Water Reactors. In this paper, we demonstrate the feasibility of using DYN3D for modeling of fast spectrum reactors. A homogenized cross sections data library was generated using continuous energy Monte-Carlo code Serpent which provides significant modeling flexibility compared with traditional deterministic lattice transport codes and tolerable execution time. A representative sodium cooled fast reactor core was modeled with the Serpent-DYN3D code sequence and the results were compared with those produced by ERANOS code and with a 3D full core Monte-Carlo solution. Very good agreement between the codes was observed for the core integral parameters and power distribution suggesting that the DYN3D code with cross section library generated using Serpent can be reliably used for the analysis of fast reactors. © 2012 Elsevier Ltd. All rights reserved.

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Touchscreen devices are often limited by the complexity of their user interface design. In the past, iterative design processes using representative user groups to test prototypes were the standard method for increasing the inclusivity of a given design, but cognitive modeling has potential to be an alternative to rigorous user testing. However, these modeling approaches currently have many limitations, some of which are based on the assumptions made in translating a User Interface (UI) into a definition file that cognitive modeling frameworks can process. This paper discusses these issues and postulates potential approaches to improvements to the translation procedure. © 2013 Springer-Verlag Berlin Heidelberg.

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We present a mathematical model of a microelectromechanical system (MEMS) oscillator that integrates the nonlinearities of the MEMS resonator and the oscillator circuitry in a single numerical modeling environment. This is achieved by transforming the conventional nonlinear mechanical model into the electrical domain while simultaneously considering the prominent nonlinearities of the resonator. The proposed nonlinear electrical model is validated by comparing the simulated amplitude¿frequency response with measurements on an open-loop electrically addressed flexural silicon MEMS resonator driven to large motional amplitudes. Next, the essential nonlinearities in the oscillator circuit are investigated and a mathematical model of a MEMS oscillator is proposed that integrates the nonlinearities of the resonator. The concept is illustrated for MEMS transimpedance-amplifier-based square-wave and sine-wave oscillators. Closed-form expressions of steady-state output power and output frequency are derived for both oscillator models and compared with experimental and simulation results, with a good match in the predicted trends in all three cases. © 1986-2012 IEEE.

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The fracture behavior of thin films of bitumen in double cantilever beam (DCB) specimens was investigated over a wide range of temperature and loading rate conditions using finite-element analysis. The model includes a phenomenological model for the mechanical behavior of bitumen, implemented into a special-purpose finite-element user material subroutine, combined with a cohesive zone model (CZM) for simulating the fracture process. The finite-element model is validated against experimental results from laboratory tests of DCB specimens by comparing measured and predicted load-line deflection histories and fracture energy release rates. Computer simulation results agreed well with experimental data of DCB joints containing bitumen films in terms of peak stress, fracture toughness, and stress-strain history response. The predicted "normalized toughness," G=2h, was found to increase in a power-law manner with effective temperaturecompensated strain rate in the ductile region as previously observed experimentally. In the brittle regime, G=2h is virtually constant. The model successfully captured the ductile and brittle failure behavior of bitumen films in opening mode (tension) for stable crack growth conditions. © 2013 American Society of Civil Engineers.

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The behavior of the drain voltage rise of the Lateral IGBT during inductive turn-off is studied in detail. Numerical simulations show that, if compared with the well known vertical IGBT, the Lateral IGBT presents a differences in the on-state stored charge and in the growth of the depleted region that result in a different drain voltage rise. In this paper a complete model for the voltage rise is devised through an accurate calculation of the equivalent output capacitance. The model is in excellent agreement with two-dimensional simulations. Further, the paper shows that previously proposed models, which targeted the vertical IGBT, are not adequate for the description of the turn-off voltage rise in the Lateral IGBT. © Springer Science + Business Media LLC 2006.

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Brushless doubly fed induction generator (BDFIG) has substantial benefits, which make it an attractive alternative as a wind turbine generator. However, it suffers from lower efficiency and larger dimensions in comparison to DFIG. Hence, optimizing the BDFIG structure is necessary for enhancing its situation commercially. In previous studies, a simple model has been used in BDFIG design procedure that is insufficiently accurate. Furthermore, magnetic saturation and iron loss are not considered because of difficulties in determination of flux density distributions. The aim of this paper is to establish an accurate yet computationally fast model suitable for BDFIG design studies. The proposed approach combines three equivalent circuits including electric, magnetic and thermal models. Utilizing electric equivalent circuit makes it possible to apply static form of magnetic equivalent circuit, because the elapsed time to reach steady-state results in the dynamic form is too long for using in population-based design studies. The operating characteristics, which are necessary for evaluating the objective function and constraints values of the optimization problem, can be calculated using the presented approach considering iron loss, saturation, and geometrical details. The simulation results of a D-180 prototype BDFIG are compared with measured data in order to validate the developed model. © 1986-2012 IEEE.