216 resultados para quench simulation
Resumo:
Langevin dynamics simulation studies have been employed to calculate the temperature dependent free energy surface and folding characteristics of a 500 monomer long linear alkane (polyethylene) chain with a realistic interaction potential. Both equilibrium and temperature quench simulation studies have been carried out. Using the shape anisotropy parameter (S) of the folded molecule as the order parameter, we find a weakly first order phase transition between the high-temperature molten globule and low-temperature rodlike crystalline states separated by a small barrier of the order of k(B)T. Near the melting temperature (580 K), we observe an intriguing intermittent fluctuation with pronounced ``1/f noise characteristics'' between these two states with large difference in shape and structure. We have also studied the possibilities of different pathways of folding to states much below the melting point. At 300 K starting from the all-trans linear configuration, the chain folds stepwise into a very regular fourfold crystallite with very high shape anisotropy. Whereas, when quenched from a high temperature (900 K) random coil regime, we identify a two step transition from the random coiled state to a molten globulelike state and, further, to a anisotropic rodlike state. The trajectory reveals an interesting coupling between the two order parameters, namely, radius of gyration (R-g) and the shape anisotropy parameter (S). The rodlike final state of the quench trajectory is characterized by lower shape anisotropy parameter and significantly larger number of gauche defects as compared to the final state obtained through equilibrium simulation starting from all-trans linear chain. The quench study shows indication of a nucleationlike pathway from the molten globule to the rodlike state involving an underlying rugged energy landscape. (C) 2010 American Institute of Physics. doi:10.1063/1.3509398]
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Friction has an important influence in metal forming operations, as it contributes to the success or otherwise of the process. In the present investigation, the effect of friction on metal forming was studied by simulating compression tests on cylindrical Al-Mg alloy using the finite element method (FEM) technique. Three kinds of compression tests were considered wherein a constant coefficient of friction was employed at the upper die-work-piece interface. However, the coefficient of friction between the lower die-work-piece interfaces was varied in the tests. The simulation results showed that a difference in metal flow occurs near the interfaces owing to the differences in the coefficient of friction. It was concluded that the variations in the coefficient of friction between the dies and the work-piece directly affect the stress distribution and shape of the work-piece, having implications on the microstructure of the material being processed.
Resumo:
Let a and s denote the inter arrival times and service times in a GI/GI/1 queue. Let a (n), s (n) be the r.v.s, with distributions as the estimated distributions of a and s from iid samples of a and s of sizes n. Let w be a r.v. with the stationary distribution lr of the waiting times of the queue with input (a, s). We consider the problem of estimating E [w~], tx > 0 and 7r via simulations when (a (n), s (n)) are used as input. Conditions for the accuracy of the asymptotic estimate, continuity of the asymptotic variance and uniformity in the rate of convergence to the estimate are obtained. We also obtain rates of convergence for sample moments, the empirical process and the quantile process for the regenerative processes. Robust estimates are also obtained when an outlier contaminated sample of a and s is provided. In the process we obtain consistency, continuity and asymptotic normality of M-estimators for stationary sequences. Some robustness results for Markov processes are included.
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This paper presents the modeling and analysis of a voltage source converter (VSC) based back-to-back (BTB) HVDC link. The case study considers the response to changes in the active and reactive power and disturbance caused by single line to ground (SLG) fault. The controllers at each terminal are designed to inject a variable (magnitude and phase angle) sinusoidal, balanced set of voltages to regulate/control the active and reactive power. It is also possible to regulate the converter bus (AC) voltage by controlling the injected reactive power. The analysis is carried out using both d-q model (neglecting the harmonics in the output voltages of VSC) and three phase detailed model of VSC. While the eigenvalue analysis and controller design is based on the d-q model, the transient simulation considers both models.
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This paper presents real-time simulation models of electrical machines on FPGA platform. Implementation of the real-time numerical integration methods with digital logic elements is discussed. Several numerical integrations are presented. A real-time simulation of DC machine is carried out on this FPGA platform and important transient results are presented. These results are compared to simulation results obtained through a commercial off-line simulation software.
Resumo:
Three simulations of evapotranspiration were done with two values of time step,viz 10 min and one day. Inputs to the model were weather data, including directly measured upward and downward radiation, and soil characteristics. Three soils were used for each simulation. Analysis of the results shows that the time step has a direct influence on the prediction of potential evapotranspiration, but a complex interaction of this effect with the soil moisture characteristic, rate of increase of ground cover and bare soil evaporation determines the actual transpiration predicted. The results indicate that as small a time step as possible should be used in the simulation.
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The literature contains many examples of digital procedures for the analytical treatment of electroencephalograms, but there is as yet no standard by which those techniques may be judged or compared. This paper proposes one method of generating an EEG, based on a computer program for Zetterberg's simulation. It is assumed that the statistical properties of an EEG may be represented by stationary processes having rational transfer functions and achieved by a system of software fillers and random number generators.The model represents neither the neurological mechanism response for generating the EEG, nor any particular type of EEG record; transient phenomena such as spikes, sharp waves and alpha bursts also are excluded. The basis of the program is a valid ‘partial’ statistical description of the EEG; that description is then used to produce a digital representation of a signal which if plotted sequentially, might or might not by chance resemble an EEG, that is unimportant. What is important is that the statistical properties of the series remain those of a real EEG; it is in this sense that the output is a simulation of the EEG. There is considerable flexibility in the form of the output, i.e. its alpha, beta and delta content, which may be selected by the user, the same selected parameters always producing the same statistical output. The filtered outputs from the random number sequences may be scaled to provide realistic power distributions in the accepted EEG frequency bands and then summed to create a digital output signal, the ‘stationary EEG’. It is suggested that the simulator might act as a test input to digital analytical techniques for the EEG, a simulator which would enable at least a substantial part of those techniques to be compared and assessed in an objective manner. The equations necessary to implement the model are given. The program has been run on a DEC1090 computer but is suitable for any microcomputer having more than 32 kBytes of memory; the execution time required to generate a 25 s simulated EEG is in the region of 15 s.
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The electric field in certain electrostatic devices can be modeled by a grounded plate electrode affected by a corona discharge generated by a series of parallel wires connected to a DC high-voltage supply. The system of differential equations that describe the behaviour (i.e., charging and motion) of the conductive particle in such an electric field has been numerically solved, using several simplifying assumptions. Thus, it was possible to investigate the effect of various electrical and mechanical factors on the trajectories of conductive particles. This model has been employed to study the behaviour of coalparticles in fly-ash corona separators.
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Self-contained Non-Equilibrium Molecular Dynamics (NEMD) simulations using Lennard-Jones potentials were performed to identify the origin and mechanisms of atomic scale interfacial behavior between sliding metals. The mixing sequence and velocity profiles were compared via MD simulations for three cases, viz.: sell-mated, similar and hard-softvcrystal pairs. The results showed shear instability, atomic scale mixing, and generation of eddies at the sliding interface. Vorticity at the interface suggests that atomic flow during sliding is similar to fluid flow under Kelvin-Helmholtz instability and this is supported by velocity profiles from the simulations. The initial step-function velocity profile spreads during sliding. However the velocity profile does not change much at later stages of the simulation and it eventually stops spreading. The steady state friction coefficient during simulation was monitored as a function of sliding velocity. Frictional behavior can be explained on the basis of plastic deformation and adiabatic effects. The mixing layer growth kinetics was also investigated.
Resumo:
Isothermal-isobaric ensemble Monte Carlo simulation studies of adamantane have been carried out at different temperatures. Thermodynamic properties and radial distribution functions calculated by employing a simple potential model based on sitesite interactions show good agreement with experiment and suggest that the solid is orientationally disordered at high temperatures.
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A numerical scheme is presented for accurate simulation of fluid flow using the lattice Boltzmann equation (LBE) on unstructured mesh. A finite volume approach is adopted to discretize the LBE on a cell-centered, arbitrary shaped, triangular tessellation. The formulation includes a formal, second order discretization using a Total Variation Diminishing (TVD) scheme for the terms representing advection of the distribution function in physical space, due to microscopic particle motion. The advantage of the LBE approach is exploited by implementing the scheme in a new computer code to run on a parallel computing system. Performance of the new formulation is systematically investigated by simulating four benchmark flows of increasing complexity, namely (1) flow in a plane channel, (2) unsteady Couette flow, (3) flow caused by a moving lid over a 2D square cavity and (4) flow over a circular cylinder. For each of these flows, the present scheme is validated with the results from Navier-Stokes computations as well as lattice Boltzmann simulations on regular mesh. It is shown that the scheme is robust and accurate for the different test problems studied.
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Polytypes have been simulated, treating them as analogues of a one-dimensional spin-half Ising chain with competing short-range and infinite-range interactions. Short-range interactions are treated as random variables to approximate conditions of growth from melt as well as from vapour. Besides ordered polytypes up to 12R, short stretches of long-period polytypes (up to 33R) have been observed. Such long-period sequences could be of significance in the context of Frank's theory of polytypism. The form of short-range interactions employed in the study has been justified by carrying out model potential calculations.
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The results are presented of applying multi-time scale analysis using the singular perturbation technique for long time simulation of power system problems. A linear system represented in state-space form can be decoupled into slow and fast subsystems. These subsystems can be simulated with different time steps and then recombined to obtain the system response. Simulation results with a two-time scale analysis of a power system show a large saving in computational costs.
Resumo:
Monte Carlo simulations of a binary alloy with impurity concentrations between 20 and 45 at.% have been carried out. The proportion of large clusters relative to that of small clusters increases with the number of MC diffusion steps as well as impurity concentration. Magnetic susceptibility peaks become more prominent and occur at higher temperatures with increasing impurity concentration. The different peaks in the susceptibility and specific heat curves seem to correspond to different sized clusters. A freezing model would explain the observed behaviour with the large clusters freezing first and the small clusters contributing to susceptibility (specific heat) peaks at lower temperatures.
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A Monte Carlo study along with experimental uptake measurements of 1,2,3-trimethyl benzene, 1,2,4-trimethyl benzene and 1,3,5-trimethyl benzene (TMB) in beta zeolite is reported. The TraPPE potential has been employed for hydrocarbon interaction and harmonic potential of Demontis for modeling framework of the zeolite. Structure, energetics and dynamics of TMB in zeolite beta from Monte Carlo runs reveal interesting information about the diameter, properties of these isomers on confinement. Of the three isomers, 135TMB is supposed to have the largest diameter. It is seen TraPPE with Demontis potential predicts a restricted motion of 135TMB in the channels of zeolite beta.Experimentally, 135TMB has the highest transport diffusivity whereas MID results suggest this has the lowest self diffusivity. (C) 2009 Elsevier Inc. Ail rights reserved.