Graph coloring in the estimation of sparse derivative matrices: Instances and applications

We describe a graph coloring problem associated with the determination of mathematical derivatives. The coloring instances are obtained as intersection graphs of row partitioned sparse derivative matrices. The size of the graph is dependent on the partition and can be varied between the number of columns and the number of nonzero entries. If solved exactly our proposal will yield a significant reduction in computational cost of the derivative matrices. The effectiveness of our approach is demonstrated via a practical problem from computational molecular biology. We also remark on the hardness of the generated coloring instances.     

Exploring 3D non-interpenetrated metal–organic framework with malonate-bridged Co(II) coordination polymer: structural elucidation and theoretical study

A Co(II)-based coordination polymer with tetranuclear cobalt(II)-malonate cluster has been easily generated by aqueous medium self-assembly from Cobalt(II) chloride hexahydrate and malonic acid. The structure exhibits a non-interpenetrating, highly undulating two-dimensional (2D) bi-layer network with (4,4) topology. The crystal structure is composed of infinite interdigitated 2D metal–organic bi-layers which extended to an intricate 3D framework through the interbilayer hydrogen bonds. We have studied energetically by means of Density Functional Theory (DFT) calculations the H-bonding interactions that connect the 2D metal–organic bi-layers. The finite theoretical models have been used to compute conventional O?H???O and unconventional C?H???O interactions which plays a key role to build 3D architecture.     

Enhancement of initial permeability due to Mn substitution in polycrystalline Ni0.50−xMnxZn0.50Fe2O4

The structural and magnetic properties of Mn substituted Ni_0.50−xMn_xZn_0.50Fe₂O₄ (where x=0.00, 0.10 and 0.20) sintered at various temperatures have been investigated thoroughly. The lattice parameter, average grain size and initial permeability increase with Mn substitution. Both bulk density and initial permeability increase with increasing sintering temperature from 1250 to 1300 °C and above 1300 °C they decrease. The Ni_0.30Mn_0.20Zn_0.50Fe₂O₄ sintered at 1300 °C shows the highest relative quality factor and highest initial permeability among the studied samples. The initial permeability strongly depends on average grain size and intragranular porosity. From the magnetization as a function of applied magnetic field, M(H), it is clear that at room temperature all samples are in ferrimagnetic state. The number of Bohr magneton, n(μ_B), and Neel temperature, T_N, decrease with increasing Mn substitution. It is found that Mn substitution in Ni_0.50−xMn_xZn_0.50Fe₂O₄ (where x=0.20) decreases the Neel temperature by 25% but increases the initial permeability by 76%. Possible explanation for the observed characteristics of microstructure, initial permeability, DC magnetization and Neel temperature of the studied samples are discussed.     

Effects of aspect ratio on unsteady solutions through curved duct flow

The effects of the aspect ratio on unsteady solutions through the curved duct flow are studied numerically by a spectral based computational procedure with a temperature gradient between the vertical sidewalls for the Grashof number 100 ≤ Gr ≤ 2 000. The outer wall of the duct is heated while the inner wall is cooled and the top and bottom walls are adiabatic. In this paper, unsteady solutions are calculated by the time history analysis of the Nusselt number for the Dean numbers Dn = 100 and Dn = 500 and the aspect ratios 1≤γ≤ 3. Water is taken as a working fluid （Pr =7.0）. It is found that at Dn = 100, there appears a steady-state solution for small or large Gr. For moderate Gr, however, the steady-state solution turns into the periodic solution if γ is increased. For Dn = 500, on the other hand, it is analyzed that the steady-state solution turns into the chaotic solution for small and large Gr for any γ lying in the range. For moderate Gr at Dn = 500, however, the steady-state flow turns into the chaotic flow through the periodic oscillating flow if the aspect ratio is increased.     

Computational study of combined effects of conduction-radiation and hydromagnetics on natural convection flow past magnetized permeable plate

The computational study of the combined effects of radiation and hydromagnetics on the natural convection flow of a viscous,incompressible,and electrically conducting fluid past a magnetized permeable vertical plate is presented.The governing non-similar equations are numerically solved by using a finite difference method for all values of the suction parameter ξ and the asymptotic solution for small and large values of ξ.The effects of varying the Prandtl number P r,the magnetic Prandtl number P r m,the magnetic force parameter S,the radiation parameter R d,and the surface temperature θ w on the coefficients of the skin friction,the rate of heat transfer,and the current density are shown graphically and in tables.An attempt is made to examine the effects of the above mentioned physical parameters on the velocity profile,the temperature distribution,and the transverse component of the magnetic field.     

Analysis of nonlinear steady state vibration of a multi-degree-of-freedom system using component mode synthesis method

In this paper, an analytical approach for nonlinear forced vibration of a multi-degree-of-freedom system is proposed using the component mode synthesis method. The whole system is divided into some components and a nonlinear modal equation of each component is derived using the free-interface vibration modes. The modal equations of all components and the conjunction conditions are solved simultaneously, and then the modal responses of components are derived. Finally, the dynamic responses of the whole system can be obtained. The degrees of freedom of modal equations can be reduced when the lower vibration modes are only adopted in each component. As a numerical example, a nine-degree-of-freedom system is considered, in which all spring have cubic type nonlinearity. As a result, it is shown that when there are no rigid modes in components, the compliance by the proposed method agrees very well with the exact one even if the lower vibration modes of components are only adopted. The other hand, in the case with rigid modes in components, the compliance has a little error compared with the exact result. It is recognized that the method proposed is very effective in the case without rigid modes in components for the actual application.     

Optical properties of anatase and rutile titanium dioxide: Ab initio calculations for pure and anion-doped material

The optical properties of rutile and anatase titanium dioxide (TiO₂) are calculated from the imaginary part of the dielectric function using pseudopotential density functional method within its generalized gradient approximation (GGA) and a scissors approximation. The fundamental absorption edges calculated for the unit cell of both rutile and anatase are consistent with experimentally reported results of single crystal rutile and anatase TiO₂ and with previous theoretical calculations. A significant optical anisotropy is observed in the anatase structure which holds promise for investigating the band gap modification with better visible-light response and provides a reliable foundation for addressing the effect of impurities on the fundamental absorption edge/band gap of anatase TiO₂. Further calculations on the electronic structure and the optical properties of C-, N-, and S-doped anatase TiO₂ are performed. The results are analyzed and discussed in terms of optical anisotropy and scissors approximations.     

Information reduction using lensless Fourier transform digital composite holography

An optical hologram contains substantially more information than necessary for some specific applications. Practical methodology of handling huge information contents in these holograms for such applications is cumbersome. In this paper, a method of information reduction, which aims at efficient storage and transmission of holograms, is investigated using digital composite holography in lensless Fourier transform configuration. The maximum information reduction factor obtained in our experiment is 105. The advantages/disadvantages of this method over an earlier method used in optical holography [Lin LH. A method of hologram information reduction by spatial frequency sampling. Appl Opt 1968;7:545] are also discussed.     

Generalized thermoviscoelastic interaction due to periodically varying heat source with three-phase-lag effect

The present paper aims at studying the thermo-visco-elastic interaction in a homogeneous, infinite Kelvin-Voigt-type viscoelastic, thermally conducting medium due to the presence of periodically varying heat sources. Three-phase-lag thermoelastic model, GN model II (TEWOED) and GN model III (TEWED) are employed to study the thermomechanical coupling, thermal and mechanical relaxation effects. In the absence of mechanical relaxations (viscous effect), the results for various generalized theories of thermoelasticity may be obtained as particular cases. The governing equations are expressed in Laplace-Fourier double transform domain and are solved in that domain. The inversion of the Fourier transform is carried out by using residual calculus, where poles of the integrand are obtained numerically in complex domain by using Laguerre’s method and the inversion of Laplace transform is done numerically using a method based on Fourier series expansion technique. The numerical estimates of the displacement, temperature and stress are obtained for a hypothetical material. A comparison of the results for different theories (three-phase-lag model, GN model II, GN model III) is presented and the effect of viscosity is also shown. In absence of viscous effect the results corresponding to GN model II and GN model III agree with the results of the existing literature.     

Synthesis of poly condensed oxygen-containing helical heterocycles via rearrangement of benzofused-2,2′-diphenoquinone derivatives

The thermal rearrangement reaction of helical-shaped quinone (benzofused-2,2′-diphenoquinone derivative) afforded three types of poly-condensed oxygen-containing heterocyclic compounds. One type of them was spiro compound which is consisting of cyclopentadiene and γ-butyrolactone. The other two compounds were helically condensed compounds, one of them containing as cyclopentadiene and pyranone ring and the other consists of fused furan and oxepin ring. These products were could be selectively synthesized by the choosing modification of reaction conditions. Moreover, the mechanistic aspects of these reactions are also discussed.