Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock

The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the numerical integration range of the GCHF is shown. The Gaussian basis sets are contracted to [6s4p] O atom and [8s5p] Si atom by the Dunning's segmented contraction scheme. To evaluate the quality of our contracted [6s4p] and [8s5p] bases in molecular calculations we accomplish calculations of total and orbital energies in the Hartree-Fock-Roothaan method for O-2 and SiO molecules. We compare the results obtained with the our (14s 8p) and (17s 11p) bases sets with the of 6-311G basis and with values from the literature. The addition of one d polarization function in the silicon basis and its utilization with the basis for oxygen leads to the calculation of electronic properties and IR Spectrum of high tridymite in space group D-3d. (C) 1999 Elsevier B.V. B.V. All rights reserved.

Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions (WFs) in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are then contracted to [5s3p] and [11s6p6d] for 0 and Mn atoms, respectively, and [17s11p7d] for La atom by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaan (HFR) method for (MnO1+)-Mn-5 and (LaO1+)-La-1 fragments. The results obtained with the contracted basis sets are compared with values obtained with the extended basis sets. The addition of one d polarization function in the contracted basis set for 0 atom and its utilization with the contracted basis sets for Mn and La atoms leads to the calculations of dipole moment and total atomic charges of perovskite (LaMnO3). The calculations were performed at the HFR level with the crystal [LaMnO3](2) fragment in space group C-2v the values of dipole moment, total energy, and total atomic charges showed that it is reasonable to believe that LaMnO3 presents behaviour of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

Theoretical study of MgO(001) surfaces: Pure, doped with Fe, Ca, and Al, and with and without adsorbed water

Ab initio calculations of large cluster models have been performed in order to study water adsorption at the five-fold coordinated adsorption site on pure Mg(001) and MgO(001) surfaces doped with Fe, Ca, and Al. The geometric parameters of the adsorbed water molecule have been optimized preparatory to analysis of binding energies, charge transfer, preferential sites of interaction, and bonding distances. We have used Mulliken population analysis methods in order to analyze charge distributions and the direction of charge transfer. We have also investigated energy gaps, HOMO energies, and SCF orbital energies as well as the acid-base properties of our cluster model. Numerical results are compared, where possible, with experiment and interpreted in the framework of various analytical models. (C) 2001 John Wiley & Sons, Inc.

The element-free Galerkin method applied to the study of fully developed magnetohydrodynamic duct flows

In this paper, the meshless method is introduced to magnetohydrodynamics. A numerical scheme based on the element-free Galerkin method is used to solve the laminar steady-state two-dimensional fully developed magnetohydrodynamic flow in a rectangular duct. Accurate and convergent solutions are achieved for low to moderately high Hartmann numbers.

NUMERICAL DETERMINATION OF THE ORDER OF PHASE-TRANSITIONS IN ISING SYSTEMS WITH MULTISPIN INTERACTIONS

The method of the fourth-order cumulant of Challa, Landau, and Binder is used together with the Monte Carlo histogram technique of Ferrenberg and Swendsen to study the order of the phase transitions of two-dimensional Ising systems with multispin interactions in the horizontal direction and two-body interactions in the vertical direction.

A case study of convective organization into precipitating lines in the Southwest Amazon during the WETAMC and TRMM-LBA

A case study of convective development in the Southwest Amazon region during the Wet Season Atmospheric Mesoscale Campaign (WETAMC) and Tropical Rainfall Measuring Mission (TRMM)/Large-Scale Biosphere-Atmosphere (LBA) Experiment in Amazonia is presented. The convective development during 7 February 1999 is shown to occur during a period of very weak large-scale forcing in the presence of topography and deforestation. The available data include dual Doppler radar analysis, radiosonde launches, and surface and boundary layer observations. The observational analysis is complemented with a series of model simulations using the RAMS with 2-km resolution over a 300 km 300 km area forced by a morning radiosonde profile. A comparison of the observed and simulated thermodynamic transformation of the boundary layer and of the formation of convective lines, and of their kinematic and microphysical properties is presented. It is shown that only a few very deep and intense convective cells are necessary to explain the overall precipitating line formation and that discrete propagation and coupling with upper atmosphere circulations may explain the appearance of several lines. The numerical simulation indicates that topography may be the cause of initial convective development, although later on the convective line is parallel to the midlevel shear. There are indications that small-scale deforestation may have an effect on increasing rainfall in the wet season when the large-scale forcing is very weak.

Irregular Satellites of Jupiter: a study of the capture direction

The irregular satellites of Jupiter are believed to be captured asteroids or planetesimals. In the present work is studied the direction of capture of these objects as a function of their orbital inclination. We performed numerical simulations of the restricted three-body problem, Sun-Jupiter-particle, taking into account the growth of Jupiter. The integration was made backward in time. Initially, the particles have orbits as satellites of Jupiter, which has its present mass. Then, the system evolved with Jupiter losing mass and the satellites escaping from the planet. The reverse of the escape direction corresponds to the capture direction. The results show that the Lagrangian points L1 and L2 mainly guide the direction of capture. Prograde satellites are captured through these two gates with very narrow amplitude angles. In the case of retrograde satellites, these two gates are wider. The capture region increases as the orbital inclination increases. In the case of planar retrograde satellites the directions of capture cover the whole 360 degrees around Jupiter. We also verified that prograde satellites are captured earlier in actual time than retrograde ones.

A study about the solutions of Schrödinger equation with an asymptotically linear potential

We determine the solutions of the Schrödinger equation for an asymptotically linear potential. Analytical solutions are obtained by superalgebra in quantum mechanics and we establish when these solutions are possible. Numerical solutions for the spectra are obtained by the shifted 1/N expansion method.

Numerical and experimental analysis of natural convection in a cavity with flush mounted heat sources on a side wall

This work considers a problem of interest in several technological applications such as the thermal control of electronic equipment. It is also important to study the heat transfer performance of these components under off-normal conditions, such as during failure of cooling fans. The effect of natural convection on the flow and heat transfer in a cavity with two flush mounted heat sources on the left vertical wall, simulating electronic components, is studied numerically and experimentally. The influence of the power distribution, spacing between the heat sources and cavity aspect ratio have been investigated. An analysis of the average Nusselt number of the two heat sources was performed to investigate the behavior of the heat transfer coefficients. The results obtained numerically and experimentally, after an error analysis, showed a good agreement.

A theoretical study of the A2 ∑+-X2∏ system of the SiP molecule

The A2∑+ and Z2∏ electronic states of the SiP species have been investigated theoretically at a very high level of correlation treatment (CASSCF/MRSDCI). Very accurate potential energy curves are presented for both states, as well as the associated spectroscopic constants as derived from the vib-rotational energy levels determined by means of the numerical solution of the radial Schrödinger equation. Electronic transition moment function, oscillator strengths, Einstein coefficients for spontaneous emission, and Franck-Condon factors for the A2∑+-X2∏ system have been calculated. Dipole moment functions and radiative lifetimes for both states have also been determined. Spin-orbit coupling constants are also reported. The radiative lifetimes for the A2∑+ state, taking into account the spin-orbit diagonal correction to the X2∏ state, decrease from a value of 138 ms at v′ = 0 to 0.48 ms at v′ = 8, and, for the X2∏ state, from 2.32 s at v″ = 1 to 0.59 s at v″ = 5. Vibrational and rotational transitions are expected to be relatively strong.

Study on transient ice formation of laminar flow inside externally supercooled rectangular duct

The transient process of solidification of laminar liquid flow (water) submitted to super-cooling was investigated both theoretically and experimentally. In this study an alternative analytical formulation and numerical approach were adopted resulting in the unsteady model with temperature dependent thermophysical properties in the solid region. The proposed model is based upon the fundamental equations of energy balance in the solid and liquid regions as well as across the solidification front. The basic equations and the associated boundary and initial conditions were made dimensionless by using the Landau transformation to immobilize the moving front and render the problem to a fixed plane type problem. A laminar velocity profile is admitted in the liquid domain and the resulting equations were discretized using the finite difference approach. The numerical predictions obtained were compared with the available results based on other models and concepts such as Neumann analytical model, the apparent thermal capacity model due to Bonacina and the conventional fixed grid energy model due to Goodrich. To obtain further comparisons and more validation of the model and the numerical solution, an experimental rig was constructed and instrumented permitting very well controlled experimental measurements. The numerical predictions were compared with the experimental results and the agreement was found satisfactory.

The use of the two-body energy to study problems of escape/capture Ernesto Vieira Neto1

The problem of escape/capture is encountered in many problems of the celestial mechanics -the capture of the giants planets irregular satellites, comets capture by Jupiter, and also orbital transfer between two celestial bodies as Earth and Moon. To study these problems we introduce an approach which is based on the numerical integration of a grid of initial conditions. The two-body energy of the particle relative to a celestial body defines the escape/capture. The trajectories are integrated into the past from initial conditions with negative two-body energy. The energy change from negative to positive is considered as an escape. By reversing the time, this escape turns into a capture. Using this technique we can understand many characteristics of the problem, as the maximum capture time, stable regions where the particles cannot escape from, and others. The advantage of this kind of approach is that it can be used out of plane (that is, for any inclination), and with perturbations in the dynamics of the n-body problem. © 2005 International Astronomical Union.

Initial concentration profile influence on migration measurements from plastic packaging: A simulation study

Migration of components from plastic packaging into foodstuffs or into medicines is a very important issue, concerning public health. Using experimental techniques, like gas chromatography-mass spectrometry, these essays measure total migration and specific migration of components from plastic packaging. This work presents an explanation and applications of a numerical technique tool for this measurement, allowing the comprehension of the diffusion process and the estimate of component migration in difficult or impractical measurements. As an application example, the non-uniform influence of initial concentration profile on the migration is presented, demonstrating the necessity of this profile determination for high quality considerations on involved metrology.

Influence of buccal cusp reduction when using porcelain laminate veneers in premolars. A comparative study using 3-D finite element analysis

Objectives: Based on a maxillary premolar restored with laminate veneer and using the 3-D finite element analysis (FEA) and mCT data, the aim of this study was to evaluate the influence of different types of buccal cusp reduction on the stress distribution in the porcelain laminate veneer and in the resin luting cement layer. Methods: Two 3-D FEA models (M) of a maxillary premolar were built from mCT data. The buccal cusp reduction followed two configurations: Mt-buccal cusp completely covered by porcelain laminate veneer; and Mp-buccal cusp partially covered by porcelain laminate veneer. The loading (150 N in 458) was performed on the top of the buccal cusp. The finite element software (Ansys Workbench 10.0) was used to obtain the maximum shear stress (σmax) and maximum principal stress (σmax). Results: The Mp showed reduced the stress (σmax) in porcelain laminate veneer (from-2.3 to 24.5 MPa) in comparison with Mt (from-5.3 to 27.4 MPa). The difference between the peak and lower stress values of σmax in Mp (-6.8 to 26.7 MPa) and Mt (-5.3 to 27.4 MPa) was similar for the resin luting cement layer. The structures not exceeded the ultimate tensile strength or the shear bond strength. Conclusions: Cusp reduction did not affect significant increase in σmax and τmax. The Mt showed better stress distribution (τmax) than Mp. © 2011 Published by Elsevier Ireland on behalf of Japan Prosthodontic Society.

Determination of minimum fluidization velocity for gas-solid beds by experimental data and numerical simulations

The purpose of this work is to predict the minimum fluidization velocity Umf in a gas-solid fluidized bed. The study was carried out with an experimental apparatus for sand particles with diameters between 310μm and 590μm, and density of 2,590kg/m3. The experimental results were compared with numerical simulations developed in MFIX (Multiphase Flow with Interphase eXchange) open source code [1], for three different sizes of particles: 310mum, 450μm and 590μm. A homogeneous mixture with the three kinds of particles was also studied. The influence of the particle diameter was presented and discussed. The Ergun equation was also used to describe the minimum fluidization velocity. The experimental data presented a good agreement with Ergun equation and numerical simulations. Copyright © 2011 by ASME.