The Zori 1.0 package for electronic structure computations is described. Zori performs variational and diffusion Monte Carlo computations as well as correlated wave function optimization. This article presents an over...
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The Zori 1.0 package for electronic structure computations is described. Zori performs variational and diffusion Monte Carlo computations as well as correlated wave function optimization. This article presents an overview of the implemented methods and code capabilities. (c) 2005 Wiley Periodicals, tric.
The heating engineering aspect of ancient Roman baths has not been sufficiently analyzed with respect to their architectural and archaeological aspects. In this study, the Small Bath in Phaselis is taken as a referenc...
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The heating engineering aspect of ancient Roman baths has not been sufficiently analyzed with respect to their architectural and archaeological aspects. In this study, the Small Bath in Phaselis is taken as a reference and a thermal analysis of this bath is performed. In this analysis, the heat loss from the reconstructed bath is calculated and the mass flow rate of the fuel and flue gas are determined. Then the required design temperature and the thermal conductivity values are estimated, and the convection coefficients for different surfaces are determined. A computer program based on the finite difference method is prepared and the temperature distributions, heat transfer to the bath and the change of flue gas temperature are calculated by using this program. (C) 1998 Elsevier Science S.A.
A new algorithm, the classified enumeration, is proposed to solve computer aided molecular design of solvents for separation processes. In this method, all groups are sorted into two parts, skeleton groups and functio...
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A new algorithm, the classified enumeration, is proposed to solve computer aided molecular design of solvents for separation processes. In this method, all groups are sorted into two parts, skeleton groups and function groups. The former can constitute alkane, arene (aromatic hydrocarbon) or cycloalkane, the latter are the remainder. The skeleton groups are combined to form molecules of alkane, arene or cycloalkane as the base by enumeration. The function groups replace the corresponding skeleton groups in the molecule of the base to build other molecules. The properties of all acquired molecules are calculated using group contribution methods to find the proper solvents for the separation process. When considering industrial practicability, the number of kinds of function groups are limited so that combinatorial explosion is avoided. Finally, several examples are presented to illustrate the availability of the method.
Pile up and dead time are two important corrections in the analysis of X-ray and gamma ray spectra. The most important of these is pile up correction because these peaks do not really exist in the spectra;they only se...
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Pile up and dead time are two important corrections in the analysis of X-ray and gamma ray spectra. The most important of these is pile up correction because these peaks do not really exist in the spectra;they only seem to exist. For this reason, these peaks affect both the qualitative and quantitative accuracy of the analysis. In addition, the pile up pulses forming the pile up peaks increase the background count in the spectrum. Companies that produce X-ray or gamma ray detector systems design pile up reject circuits and integrate them into detector systems to prevent these pulses. These circuits have time limitations because they are made up of electronic devices. For this reason, the pile up problem cannot be solved completely in these circuits. Therefore, mathematical models based on a statistical approach are needed. Such a model was developed in this study. A computer program based on this model was developed. This developed program has been applied to X-ray and gamma ray spectra. It has been shown that this model provides about 2% correction in the main peak regions and significantly reduces background counts.
Solving the differential equation of heat conduction the temperature in each point of the body can be determined. However, in the case of bodies with boundary surface of sophisticated geometry no analytical method can...
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Solving the differential equation of heat conduction the temperature in each point of the body can be determined. However, in the case of bodies with boundary surface of sophisticated geometry no analytical method can be used. In this case the use of numerical methods becomes necessary. In this paper the basic ideas of numerical analysis with boundary (constant) elements of conductive thermal fields generated or induced into plain walls in steady state regime are developed. The temperature distribution in two variants of a metallic plaque is analyzed using boundary element method, implemented in software developed by the authors and analytical method. This shows the good performance of the proposed method.
This paper describes a new approach to the kinematic analysis of planar mechanisms. The basis of the analytical method is a generic four-bar sub-mechanism which is used as the single building block from which other co...
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This paper describes a new approach to the kinematic analysis of planar mechanisms. The basis of the analytical method is a generic four-bar sub-mechanism which is used as the single building block from which other composite mechanisms may be created. A computer program has been written embodying this method and has been demonstrated to operate successfully providing animated displays of displacement, velocity and acceleration diagrams for a wide range of complex mechanisms.
A computer program was developed which generates an outcome-coded birth file from a standard birth file and a matched birth-infant death file. This program uses only anonymous computerized vital records of the kind av...
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A computer program was developed which generates an outcome-coded birth file from a standard birth file and a matched birth-infant death file. This program uses only anonymous computerized vital records of the kind available to researchers in most states. Despite a large population (Illinois [USA] 1977 births totaled 178,728) all death records were uniquely matched with birth records, allowing creation of the desired file. Such a file permits the researcher to use a variety of standard software packages without the problems of data re-entry or the use of multiple input files. Creating this outcome-coded file is relatively inexpensive, can be done without enlisting special assistance from state vital records personnel does not require access to restricted files and greatly streamlines use of perinatal vital records for research applications, especially multivariable modeling.
The propagation of guided waves in continuous functionally graded plates is studied by using Legendre polynomials. Dispersion curves, and power and field profiles are easily obtained. Our computer program is validated...
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The propagation of guided waves in continuous functionally graded plates is studied by using Legendre polynomials. Dispersion curves, and power and field profiles are easily obtained. Our computer program is validated by comparing our results against other calculations from the literature. Numerical results are also given for a graded semiconductor plate. It is felt that the present method could be of quite practical interest in waveguiding engineering, non-destructive testing of functionally graded materials (FGMs) to identify the best inspection strategies, or by means of a numerical inversion algorithm to determine through-thickness gradients in material parameters.
A new method of numerically modelling coupled heat and moisture flow around power cables in steady state and time varying conditions based on the Philip and DeVries model for flow in soils is presented. The method has...
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A new method of numerically modelling coupled heat and moisture flow around power cables in steady state and time varying conditions based on the Philip and DeVries model for flow in soils is presented. The method has been implemented within a computer program for an IBM or compatible personal computer which utilises the Galerkin approach in the finite element method. The program employs advanced, sparsity-based algorithms which can handle large finite element grid structures and calculate accurately the steady state and time dependent temperature and moisture distributions and isothermal contours for power cables buried in media containing complex configurations of soil, boundaries, heat sourcesand sinks. Validation of the program has been achieved with data from field tests. A good comparison between predicted and measured results was obtained.
The south of Tunisia is a sunny region. This area contains many mineral reserves of natural brines which currently are not well exploited. These reserves are estimated to several millions of cubic meters. They are cal...
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The south of Tunisia is a sunny region. This area contains many mineral reserves of natural brines which currently are not well exploited. These reserves are estimated to several millions of cubic meters. They are called sebkhas and chotts, with complex high concentrated solutions. To study these kinds of saline solutions, many authors assimilate them to a quinary system represented by Na+, K+, Mg2+/Cl-, SO42- // H2O. In previous works we noted the insufficiency of classic representations;consequently, we think that the use of computers can help us to resolve this problem. For this purpose the DPAO method was employed to simulate brine evaporation and to foresee the solid phases deposed during the process. The computer allows the hyper-space calculation of all components;therefore, the DPAO is a reliable, universal, and flexible method.
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