Fourth‐order exponential finite difference methods for boundary value problems of convective diffusion type

Methods based on exponential finite difference approximations of h⁴ accuracy are developed to solve one and two‐dimensional convection–diffusion type differential equations with constant and variable convection coefficients. In the one‐dimensional case, the numerical scheme developed uses three points. For the two‐dimensional case, even though nine points are used, the successive line overrelaxation approach with alternating direction implicit procedure enables us to deal with tri‐diagonal systems. The methods are applied on a number of linear and non‐linear problems, mostly with large first derivative terms, in particular, fluid flow problems with boundary layers. Better accuracy is obtained in all the problems, compared with the available results in the literature. Application of an exponential scheme with a non‐uniform mesh is also illustrated. The h⁴ accuracy of the schemes is also computationally demonstrated. Copyright © 2001 John Wiley & Sons, Ltd.     

Air Flow Computation around an Automated Guided Vehicle

An upwind finite element scheme for the incompressible viscous flow at a high Reynolds number was proposed by the fourth and fifth authors. The scheme has the potential to approximate the advection term in third-order accuracy. We apply it to a two-dimensional non-stationary analysis of airflows around an Automated Guided Vehicle (AGV), which starts with constant acceleration, runs at a constant speed and stops with constant deceleration. The results are at least qualitatively good and compatible with experimental ones.     

二维抛物型问题的Strang型交替分段区域分裂格式

给出求解二维抛物型方程的Strang型的交替分段区域分裂格式。交替分段思想可以将区域分为一些不重叠的子区域，Strang型算子分裂技巧通过将高维问题的求解分解为几个低维问题的求解来降低其求解的复杂度。方法是无条件稳定的，理论分析了截断误差。数值算例说明格式的有效性及时空的二阶精度.     

Explicit characteristic‐based finite volume element method for level set equation

Accurate modeling of interfacial flows requires a realistic representation of interface topology. To reduce the computational effort from the complexity of the interface topological changes, the level set method is widely used for solving two‐phase flow problems. This paper presents an explicit characteristic‐based finite volume element method for solving the two‐dimensional level set equation. The method is applicable for the case of non‐divergence‐free velocity field. Accuracy and performance of the proposed method are evaluated via test cases with prescribed velocity fields on structured grids. By given a velocity field, the motion of interface in the normal direction and the mean curvature, examples are presented to demonstrate the performance of the proposed method for calculating interface evolutions in time. Copyright © 2010 John Wiley & Sons, Ltd.     

Substitution effects in the 15N NMR chemical shifts of heterocyclic azines evaluated at the GIAO‐DFT level

A systematic study of the accuracy factors for the computation of ¹⁵N NMR chemical shifts in comparison with available experiment in the series of 72 diverse heterocyclic azines substituted with a classical series of substituents (CH₃, F, Cl, Br, NH₂, OCH₃, SCH₃, COCH₃, CONH₂, COOH, and CN) providing marked electronic σ‐ and π‐electronic effects and strongly affecting ¹⁵N NMR chemical shifts is performed. The best computational scheme for heterocyclic azines at the DFT level was found to be KT3/pcS‐3//pc‐2 (IEF‐PCM). A vast amount of unknown ¹⁵N NMR chemical shifts was predicted using the best computational protocol for substituted heterocyclic azines, especially for trizine, tetrazine, and pentazine where experimental ¹⁵N NMR chemical shifts are almost totally unknown throughout the series. It was found that substitution effects in the classical series of substituents providing typical σ‐ and π‐electronic effects followed the expected trends, as derived from the correlations of experimental and calculated ¹⁵N NMR chemical shifts with Swain–Lupton's F and R constants.     

Elementary symmetric polynomials in Shamir's scheme

The concept of k-admissible tracks in Shamir's secret sharing scheme over a finite field was introduced by Schinzel et al. (2009) [10]. Using some estimates for the elementary symmetric polynomials, we show that the track (1,…,n) over Fp is practically always k-admissible; i.e., the scheme allows to place the secret as an arbitrary coefficient of its generic polynomial even for relatively small p. Here k is the threshold and n the number of shareholders.     

Modified form of binary and ternary 3-point subdivision schemes

Binary 3-point scheme, developed by Hormann and Sabin [Hormann, K. and Sabin, Malcolm A., 2008, A family of subdivision schemes with cubic precision, Computer Aided Geometric Design, 25, 41-52], has been modified by introducing a tension parameter which generates a family of C¹ limiting curves for certain range of tension parameter. Ternary 3-point scheme, introduced by Siddiqi and Rehan [Siddiqi, Shahid S. and Rehan, K., 2009, A ternary three point scheme for curve designing, International Journal of Computer Mathematics, In Press, DOI: 10.1080/00207160802428220], has also been modified by introducing a tension parameter which generates family of C¹ and C² limiting curves for certain range of tension parameter. Laurent polynomial method is used to investigate the continuity of the subdivision schemes. The performance of modified schemes has been demonstrated by considering different examples along with its comparison with the established subdivision schemes.     

A simple finite volume method for the shallow water equations

We present a new finite volume method for the numerical solution of shallow water equations for either flat or non-flat topography. The method is simple, accurate and avoids the solution of Riemann problems during the time integration process. The proposed approach consists of a predictor stage and a corrector stage. The predictor stage uses the method of characteristics to reconstruct the numerical fluxes, whereas the corrector stage recovers the conservation equations. The proposed finite volume method is well balanced, conservative, non-oscillatory and suitable for shallow water equations for which Riemann problems are difficult to solve. The proposed finite volume method is verified against several benchmark tests and shows good agreement with analytical solutions.     

二维抛物型方程的高精度多重网格解法

提出了数值求解二维抛物型方程的一种新的高精度加权平均紧隐格式，利用Fourier分析方法证明了该格式是无条件稳定的，为了克服传统迭代法在求解隐格式是收敛速度慢的缺陷，利用了多重网格加速技术，大大加快了迭代收敛速度，提高了求解效率，数值实验结果验证了方法的精确性和可靠性。