969 resultados para FULL CCSDT MODEL


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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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

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Peer reviewed

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In this work, we report the construction of potential energy surfaces for the (3)A '' and (3)A' states of the system O(P-3) + HBr. These surfaces are based on extensive ab initio calculations employing the MRCI+Q/CBS+SO level of theory. The complete basis set energies were estimated from extrapolation of MRCI+Q/aug-cc-VnZ(-PP) (n = Q, 5) results and corrections due to spin-orbit effects obtained at the CASSCF/aug-cc-pVTZ(-PP) level of theory. These energies, calculated over a region of the configuration space relevant to the study of the reaction O(P-3) + HBr -> OH + Br, were used to generate functions based on the many-body expansion. The three-body potentials were interpolated using the reproducing kernel Hilbert space method. The resulting surface for the (3)A '' electronic state contains van der Waals minima on the entrance and exit channels and a transition state 6.55 kcal/mol higher than the reactants. This barrier height was then scaled to reproduce the value of 5.01 kcal/mol, which was estimated from coupled cluster benchmark calculations performed to include high-order and core-valence correlation, as well as scalar relativistic effects. The (3)A' surface was also scaled, based on the fact that in the collinear saddle point geometry these two electronic states are degenerate. The vibrationally adiabatic barrier heights are 3.44 kcal/mol for the (3)A '' and 4.16 kcal/mol for the (3)A' state. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4705428]

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Predictions of flow patterns in a 600-mm scale model SAG mill made using four classes of discrete element method (DEM) models are compared to experimental photographs. The accuracy of the various models is assessed using quantitative data on shoulder, toe and vortex center positions taken from ensembles of both experimental and simulation results. These detailed comparisons reveal the strengths and weaknesses of the various models for simulating mills and allow the effect of different modelling assumptions to be quantitatively evaluated. In particular, very close agreement is demonstrated between the full 3D model (including the end wall effects) and the experiments. It is also demonstrated that the traditional two-dimensional circular particle DEM model under-predicts the shoulder, toe and vortex center positions and the power draw by around 10 degrees. The effect of particle shape and the dimensionality of the model are also assessed, with particle shape predominantly affecting the shoulder position while the dimensionality of the model affects mainly the toe position. Crown Copyright (C) 2003 Published by Elsevier Science B.V. All rights reserved.

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A model for predicting temperature evolution for automatic controling systems in manufacturing processes requiring the coiling of bars in the transfer table is presented. Although the method is of a general nature, the presentation in this work refers to the manufacturing of steel plates in hot rolling mills. The predicting strategy is based on a mathematical model of the evolution of temperature in a coiling and uncoiling bar and is presented in the form of a parabolic partial differential equation for a shape changing domain. The mathematical model is solved numerically by a space discretization via geometrically adaptive finite elements which accomodate the change in shape of the domain, using a computationally novel treatment of the resulting thermal contact problem due to coiling. Time is discretized according to a Crank-Nicolson scheme. Since the actual physical process takes less time than the time required by the process controlling computer to solve the full mathematical model, a special predictive device was developed, in the form of a set of least squares polynomials, based on the off-line numerical solution of the mathematical model.

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This paper develops a novel full analytic model for vibration analysis of solid-state electronic components. The model is just as accurate as finite element models and numerically light enough to permit for quick design trade-offs and statistical analysis. The paper shows the development of the model, comparison to finite elements and an application to a common engineering problem. A gull-wing flat pack component was selected as the benchmark test case, although the presented methodology is applicable to a wide range of component packages. Results showed very good agreement between the presented method and finite elements and demonstrated the usefulness of the method in how to use standard test data for a general application. © 2013 Elsevier Ltd.

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In this paper, a new high-resolution elevation model of Greenland, including the ice sheet as well as the ice free regions, is presented. It is the first published full coverage model, computed with an average resolution of 2 km and providing an unprecedented degree of detail. The topography is modeled from a wide selection of data sources, including satellite radar altimetry from Geosat and ERS 1, airborne radar altimetry and airborne laser altimetry over the ice sheet, and photogrammetric and manual map scannings in the ice free region. The ice sheet model accuracy is evaluated by omitting airborne laser data from the analysis and treating them as ground truth observations. The mean accuracy of the ice sheet elevations is estimated to be 12-13 m, and it is found that on surfaces of a slope between 0.2° and 0.8°, corresponding to approximately 50% of the ice sheet, the model presents a 40% improvement over models based on satellite altimetry alone. On coastal bedrock, the model is compared with stereo triangulated reference points, and it is found that the model accuracy is of the order of 25-35 m in areas covered by stereo photogrammetry scannings and between 200 and 250 m elsewhere.

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Amundsenisen is an ice field, 80 km2 in area, located in Southern Spitsbergen, Svalbard. Radio-echo sounding measurements at 20 MHz show high intensity returns from a nearly flat basal reflector at four zones, all of them with ice thickness larger than 500m. These reflections suggest possible subglacial lakes. To determine whether basal liquid water is compatible with current pressure and temperature conditions, we aim at applying a thermo mechanical model with a free boundary at the bed defined as solution of a Stefan problem for the interface ice-subglaciallake. The complexity of the problem suggests the use of a bi-dimensional model, but this requires that well-defined flowlines across the zones with suspected subglacial lakes are available. We define these flow lines from the solution of a three-dimensional dynamical model, and this is the main goal of the present contribution. We apply a three-dimensional full-Stokes model of glacier dynamics to Amundsenisen icefield. We are mostly interested in the plateau zone of the icefield, so we introduce artificial vertical boundaries at the heads of the main outlet glaciers draining Amundsenisen. At these boundaries we set velocity boundary conditions. Velocities near the centres of the heads of the outlets are known from experimental measurements. The velocities at depth are calculated according to a SIA velocity-depth profile, and those at the rest of the transverse section are computed following Nye’s (1952) model. We select as southeastern boundary of the model domain an ice divide, where we set boundary conditions of zero horizontal velocities and zero vertical shear stresses. The upper boundary is a traction-free boundary. For the basal boundary conditions, on the zones of suspected subglacial lakes we set free-slip boundary conditions, while for the rest of the basal boundary we use a friction law linking the sliding velocity to the basal shear stress,in such a way that, contrary to the shallow ice approximation, the basal shear stress is not equal to the basal driving stress but rather part of the solution.

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Video streaming via Transmission Control Protocol (TCP) networks has become a popular and highly demanded service, but its quality assessment in both objective and subjective terms has not been properly addressed. In this paper, based on statistical analysis a full analytic model of a no-reference objective metric, namely pause intensity (PI), for video quality assessment is presented. The model characterizes the video playout buffer behavior in connection with the network performance (throughput) and the video playout rate. This allows for instant quality measurement and control without requiring a reference video. PI specifically addresses the need for assessing the quality issue in terms of the continuity in the playout of TCP streaming videos, which cannot be properly measured by other objective metrics such as peak signal-to-noise-ratio, structural similarity, and buffer underrun or pause frequency. The performance of the analytical model is rigidly verified by simulation results and subjective tests using a range of video clips. It is demonstrated that PI is closely correlated with viewers' opinion scores regardless of the vastly different composition of individual elements, such as pause duration and pause frequency which jointly constitute this new quality metric. It is also shown that the correlation performance of PI is consistent and content independent. © 2013 IEEE.

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Genetic parameters for traits related to postweaning growth in Braunvieh cattle, reared under tropical and sub-tropical conditions in Brazil, were studied. Weight traits were weight at 365 days of age (W365, N = 4055), at 450 days (W450, N = 3453), and at 550 days (W550, N = 1946), while weight gains were gain from weaning to 365 days of age (WGW365, N = 3060), from weaning to 450 days (WGW450, N = 2764), from weaning to 550 days (WGW550, N = 1531), from 365 to 550 days of age (WG365550, N = 1528), from 365 to 450 days (WG365450, N = 2401), and from 450 to 550 days (WG450550, N = 1563). A full animal model was used for estimating the variance components, using the MTDFREML software. The dataset contained 18,688 animals with phenotypic measures and 35,188 animals in the relationship matrix. Heritability estimates for postweaning weights decreased with age. For W365, W450 and W550, respectively, the direct heritability estimates were 0.29 +/- 0.061, 0.25 +/- 0.057, 0.16 +/- 0.060, maternal heritability was 0.20 +/- 0.035, 0.18 +/- 0.035, 0.13 +/- 0.052, and total heritability was 0.30, 0.35, 0.26. In this breed, maternal influence was found to be important up to 550 days of age. The greater genetic correlations between weights were observed for weights measured at shorter intervals. A large environmental effect was observed for weight gain between weaning and 550 days; this effect was greater for the gains between 365 and 550 days.

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In this paper we detail some results advanced in a recent letter [Prado et al., Phys. Rev. Lett. 102, 073008 (2009).] showing how to engineer reservoirs for two-level systems at absolute zero by means of a time-dependent master equation leading to a nonstationary superposition equilibrium state. We also present a general recipe showing how to build nonadiabatic coherent evolutions of a fermionic system interacting with a bosonic mode and investigate the influence of thermal reservoirs at finite temperature on the fidelity of the protected superposition state. Our analytical results are supported by numerical analysis of the full Hamiltonian model.

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Objective: to identify risk factors associated with neonatal transfers from a free-standing birth centre to a hospital. Design: epidemiological case-control study. Setting: midwifery-led free-standing birth centre in Sao Paulo, Brazil. Participants: 96 newborns were selected from 2840 births between September 1998 and August 2005. Cases were defined as all new borns transferred from the birth centre to a hospital (n = 32), and controls were defined as new borns delivered at the same birth centre, during the same time period, and who had not been transferred to a hospital (n = 64). Measurements and findings: data were collected from medical records available at the birth centre. Univariate and multivariate analyses were performed using logistic regression. The multivariate analysis included outcomes with p<0.25, specifically: smoking during pregnancy, prenatal care appointments, labour complications, weight in relation to gestational age, and one-minute Apgar score. Of the foregoing outcomes, those that remained in the full regression model as a risk factor associated with neonatal transfer were: smoking during pregnancy [p = 0.009, odds ratio (OR) = 4.1,95% confidence interval (CI) 1.03-16.33], labour complications (p<0.001, OR = 5.5, 95% CI 1.06-28.26) and one-minute Apgar score <= 7 (p<0.001, OR = 7.8,95% CI 1.62-37.03). Key conclusions and implications for practice: smoking during pregnancy, labour complications and one-minute Apgar score <= 7 were confirmed as risk factors for neonatal transfer from the birth centre to a hospital. The identified risk factors can help to improve institutional protocols and formulate hypotheses for other studies. (C) 2009 Elsevier Ltd. All rights reserved.

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The purpose of this study is to apply robust inverse dynamics control for a six-degree-of-freedom flight simulator motion system. From an implementation viewpoint, simplification of the inverse dynamics control law is introduced by assuming control law matrices as constants. The robust control strategy is applied in the outer loop of the inverse dynamic control to counteract the effects of imperfect compensation due this simplification. The control strategy is designed using the Lyapunov stability theory. Forward and inverse kinematics and a full dynamic model of a six-degree-of-freedom motion base driven by electromechanical actuators are briefly presented. A describing function, acceleration step response and some maneuvers computed from the washout filter were used to evaluate the performance of the controllers.