The Trotter-Kato theorem and approximation of PDEs

We present formulations of the Trotter-Kato theorem for approximation of linear C-semigroups which provide very useful framework when convergence of numerical approximations to solutions of PDEs are studied. Applicability of our results is demonstrated using a first order hyperbolic equation, a wave equation and Stokes' equation as illustrative examples.

     

Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets

Binding energies of selected hydrogen bonded complexes have been calculated within the framework of density functional theory (DFT) method to discuss the efficiency of numerical basis sets implemented in the DFT code DMol3 in comparison with Gaussian basis sets. The corrections of basis set superposition error (BSSE) are evaluated by means of counterpoise method. Two kinds of different numerical basis sets in size are examined; the size of the one is comparable to Gaussian double zeta plus polarization function basis set (DNP), and that of the other is comparable to triple zeta plus double polarization functions basis set (TNDP). We have confirmed that the magnitudes of BSSE in these numerical basis sets are comparative to or smaller than those in Gaussian basis sets whose sizes are much larger than the corresponding numerical basis sets; the BSSE corrections in DNP are less than those in the Gaussian 6-311+G(3df,2pd) basis set, and those in TNDP are comparable to those in the substantially large scale Gaussian basis set aug-cc-pVTZ. The differences in counterpoise corrected binding energies between calculated using DNP and calculated using aug-cc-pVTZ are less than 9 kJ/mol for all of the complexes studied in the present work. The present results have shown that the cost effectiveness in the numerical basis sets in DMol3 is superior to that in Gaussian basis sets in terms of accuracy per computational cost.     

Soret and Dufour aspect of viscoelastic fluid due to moving cylinder with viscous dissipation and convective boundary conditions

Owing to contribution of thermo-diffusion phenomenon in various engineering and industrial frame works, scientists have presented some exclusive investigations on this topic. In current research, the thermos-diffusion prospective of second grade material accounted by a moving cylinder have been predicted. The applications of Soret and Dufour effects based on the thermos-diffusion phenomenon is evaluated. The magnetic force and viscous dissipation effects are presented for the current flow model. Additionally, the improvement in thermal transport of viscoelastic fluid is suggested with radiative phenomenon. The convective boundary constraints are used to report the thermos-diffusion phenomenon. The system based on dimensionless form is obtained with interaction of new variables. The shooting technique is used for numerical observations by using MATLAB software. The physical impact of phenomenon in view of parameters is graphically attributed. It has been noted that increasing velocity profile is results due to curvature parameter and viscoelastic parameter. The enhancement in thermal profile is noted due to Dufour number and Eckert number.     

Fabrication of high performance Matrimid/polysulfone dual-layer hollow fiber membranes for O2/N2 separation

Matrimid/polysulfone (PSf) dual-layer hollow fiber membranes were fabricated by using co-extrusion and dry-jet wet-spinning phase-inversion techniques. The effects of the spinning dope composition, spinneret dimension, spinneret temperature and the air gap distance on the hollow fiber membranes separation performance were studied. Aging phenomenon was also studied. After coated by 3 wt% silicon solution, the hollow fiber membranes have an O₂/N₂ selectivity of 7.55 at 25 °C, 506.625 kPa which exceeds the intrinsic value of Matrimid. The membranes have an O₂ permeance of 9.36 GPU with an apparent dense-layer thickness of 1421 Å calculated from the O₂ permeability. SEM images show the high porosity underneath the dense skin. It indicates that non-solvent addition is not necessary in the inner spinning dope to induce the macroviod formation. The binodals of the Matrimid/solvent/H₂O and PSf/solvent/H₂O indicate that the composition of the spinning dope plays an important role in the structure and the gas separation performance of the dual-layer hollow fiber membranes. The delayed demixing of the inner spinning dope may fabricate low resistance support layers in the dual-layer hollow fiber membranes.     

Fast tensor method for summation of long‐range potentials on 3D lattices with defects

In this paper, we present a method for fast summation of long‐range potentials on 3D lattices with multiple defects and having non‐rectangular geometries, based on rank‐structured tensor representations. This is a significant generalization of our recent technique for the grid‐based summation of electrostatic potentials on the rectangular L × L × L lattices by using the canonical tensor decompositions and yielding the O(L) computational complexity instead of O(L³) by traditional approaches. The resulting lattice sum is calculated as a Tucker or canonical representation whose directional vectors are assembled by the 1D summation of the generating vectors for the shifted reference tensor, once precomputed on large N × N × N representation grid in a 3D bounding box. The tensor numerical treatment of defects is performed in an algebraic way by simple summation of tensors in the canonical or Tucker formats. To diminish the considerable increase in the tensor rank of the resulting potential sum, the ?‐rank reduction procedure is applied based on the generalized reduced higher‐order SVD scheme. For the reduced higher‐order SVD approximation to a sum of canonical/Tucker tensors, we prove the stable error bounds in the relative norm in terms of discarded singular values of the side matrices. The required storage scales linearly in the 1D grid‐size, O(N), while the numerical cost is estimated by O(NL). The approach applies to a general class of kernel functions including those for the Newton, Slater, Yukawa, Lennard‐Jones, and dipole‐dipole interactions. Numerical tests confirm the efficiency of the presented tensor summation method; we demonstrate that a sum of millions of Newton kernels on a 3D lattice with defects/impurities can be computed in seconds in Matlab implementation. The tensor approach is advantageous in further functional calculus with the lattice potential sums represented on a 3D grid, like integration or differentiation, using tensor arithmetics of 1D complexity. Copyright © 2015 John Wiley & Sons, Ltd.     

Convergence theory of exact interpolation scheme for computing several eigenvectors

An asymptotic convergence analysis of a new multilevel method for numerical solution of eigenvalues and eigenvectors of symmetric and positive definite matrices is performed. The analyzed method is a generalization of the original method that has recently been proposed by R. Ku?el and P. Vaněk (DOI: 10.1002/nla.1975) and uses a standard multigrid prolongator matrix enriched by one full column vector, which approximates the first eigenvector. The new generalized eigensolver is designed to compute eigenvectors. Their asymptotic convergence in terms of the generalized residuals is proved, and its convergence factor is estimated. The theoretical analysis is illustrated by numerical examples. Copyright © 2015 John Wiley & Sons, Ltd.     

RBF‐based discrete sliding mode control for robust tracking of uncertain time‐delay systems with input nonlinearity

In this article, a control scheme combining radial basis function neural network and discrete sliding mode control method is proposed for robust tracking and model following of uncertain time‐delay systems with input nonlinearity. The proposed robust tracking controller guarantees the stability of overall closed‐loop system and achieves zero‐tracking error in the presence of input nonlinearity, time‐delays, time‐varying parameter uncertainties, and external disturbances. The salient features of the proposed controller include no requirement of a priori knowledge of the upper bound of uncertainties and the elimination of chattering phenomenon and reaching phase. Simulation results are presented to demonstrate the effectiveness of the proposed scheme. © 2015 Wiley Periodicals, Inc. Complexity 21: 194–201, 2016     

A high‐accuracy complex‐phase method of simulating X‐ray propagation through a multi‐lens system

The propagation of X‐ray waves through an optical system consisting of many X‐ray refractive lenses is considered. For solving the problem for an electromagnetic wave, a finite‐difference method is applied. The error of simulation is analytically estimated and investigated. It was found that a very detailed difference grid is required for reliable and accurate calculations of the propagation of X‐ray waves through a multi‐lens system. The reasons for using a very detailed difference grid are investigated. It was shown that the wave phase becomes a function, very quickly increasing with increasing distance from the optical axis, after the wave has passed through the multi‐lens system. If the phase is a quickly increasing function of the coordinates perpendicular to the optical axis, then the electric field of the wave is a quickly oscillating function of these coordinates, and thus a very detailed difference grid becomes necessary to describe such a wavefield. To avoid this difficulty, an equation for the phase function is proposed as an alternative to the equation of the electric field. This allows reliable and accurate simulations to be carried out when using the multi‐lens system. An equation for the phase function is derived and used for accurate simulations. The numerical error of the suggested method is estimated. It is shown that the equation for the phase function allows efficient simulations to be fulfilled for the multi‐lens system.     

张量积型二元数值积分研究

基于张量积型的二元牛顿插值多项式,构造了矩形网格上的二元求积公式,其对一些二元多项式精确成立,数值算例说明了求积公式的可行性.     

高速运动裂纹扩展和分叉现象的近场动力学数值模拟

首先介绍了近场动力学的基本理论,然后以两个实例分析了高速运动裂纹的扩展及分叉现象.分析了近场动力学参数(邻域半径、相邻节点距)及外部参数(材料的弹性模量、密度、温度改变量)等对裂纹分叉的速度和角度的影响并进行了对比分析,数值结果表明:随着邻域半径的增大,裂纹传播速度逐渐减少而裂纹分叉角度逐渐增加;随着相邻节点间距的增加,裂纹的传播速度逐渐减少而裂纹分叉角度也逐渐减少;裂纹分叉长度偏向于弹性模量小和密度大的材料;裂纹传播速度随着弹性模量差值的增大而增大,随着密度差值的减小而增大,同时随着外界温度改变量的增大而减少.近场动力学能自发地模拟裂纹扩展和分叉,不需要借助任何外部准则,不需要预先设置裂纹扩展路径,因此它具有天然的优势.