A second order numerical scheme for the solution of the one-dimensional Boussinesq equation

A predictor–corrector (P-C) scheme is applied successfully to a nonlinear method arising from the use of rational approximants to the matrix-exponential term in a three-time level recurrence relation. The resulting nonlinear finite-difference scheme, which is analyzed for local truncation error and stability, is solved using a P-C scheme, in which the predictor and the corrector are explicit schemes of order 2. This scheme is accelerated by using a modification (MPC) in which the already evaluated values are used for the corrector. The behaviour of the P-C/MPC schemes is tested numerically on the Boussinesq equation already known from the bibliography free of boundary conditions. The numerical results are derived for both the bad and the good Boussinesq equation and conclusions from the relevant known results are derived.      

极小孔半导体激光器近场区光场分布研究

利用时域有限差分法(FDTD)计算和分析了极小孔半导体激光器输出光端面附近的光场分布,指出小孔激光器近场区域光场分布的特点,讨论了小孔大小和金属厚度对光场分布和光源分辨率的影响,得到设计和制备极小孔半导体激光器的优化方法.     

Computational combinatorial ligand design: Application to human α-thrombin

Summary A new method is presented for computer-aided ligand design by combinatorial selection of fragments that bind favorably to a macromolecular target of known three-dimensional structure. Firstly, the multiple-copy simultaneous-search procedure (MCSS) is used to exhaustively search for optimal positions and orientations of functional groups on the surface of the macromolecule (enzyme or receptor fragment). The MCSS minima are then sorted according to an approximated binding free energy, whose solvation component is expressed as a sum of separate electrostatic and nonpolar contributions. The electrostatic solvation energy is calculated by the numerical solution of the linearized Poisson-Boltzmann equation, while the nonpolar contribution to the binding free energy is assumed to be proportional to the loss in solvent-accessible surface area. The program developed for computational combinatorial ligand design (CCLD) allows the fast and automatic generation of a multitude of highly diverse compounds, by connecting in a combinatorial fashion the functional groups in their minimized positions. The fragments are linked as two atoms may be either fused, or connected by a covalent bond or a small linker unit. To avoid the combinatorial explosion problem, pruning of the growing ligand is performed according to the average value of the approximated binding free energy of its fragments. The method is illustrated here by constructing candidate ligands for the active site of human -thrombin. The MCSS minima with favorable binding free energy reproduce the interaction patterns of known inhibitors. Starting from these fragments, CCLD generates a set of compounds that are closely related to high-affinity thrombin inhibitors. In addition, putative ligands with novel binding motifs are suggested. Probable implications of the MCSS-CCLD approach for the evolving scenario of drug discovery are discussed.     

水平极化电磁脉冲模拟器空间场的数值模拟

 采用时域有限差分方法，对水平极化电磁脉冲模拟器所产生的电磁场进行数值模拟，在时域中计算了电磁场的时间 空间分布。讨论了电磁脉冲模拟器产生的电磁脉冲波形和场的空间变化、均匀性等重要因素。结果表明，模拟器产生的电磁脉冲前沿为10ns，接近脉冲电压前沿，波形与脉冲电压波形（双指数波）相差较大；峰值场强在对称轴上并非与距离成反比，而是随距离增大而迅速减弱；该模拟器的双锥 笼形天线能在大范围内（大于等于50m,水平方向）产生均匀分布、高峰值场强、快前沿的电磁脉冲。     

3D HYBRID DEPTH MIGRATION AND FOUR-WAY SPLITTING SCHEMES

The alternately directional implicit （ADI） scheme is usually used in 3D depth migration. It splits the 3D square-root operator along crossline and inline directions alternately. In this paper, based on the ideal of data line, the four-way splitting schemes and their splitting errors for the finite-difference （FD） method and the hybrid method are investigated. The wavefield extrapolation of four-way splitting scheme is accomplished on a data line and is stable unconditionally. Numerical analysis of splitting errors show that the two-way FD migration have visible numerical anisotropic errors, and that four-way FD migration has much less splitting errors than two-way FD migration has. For the hybrid method, the differences of numerical anisotropic errors between two-way scheme and four-way scheme are small in the case of lower lateral velocity variations. The schemes presented in this paper can be used in 3D post-stack or prestack depth migration. Two numerical calculations of 3D depth migration are completed. One is the four-way FD and hybrid 3D post-stack depth migration for an impulse response, which shows that the anisotropic errors can be eliminated effectively in the cases of constant and variable velocity variations. The other is the 3D shot-profile prestack depth migration for SEG/EAEG benchmark model with two-way hybrid splitting scheme, which presents good imaging results. The Message Passing Interface （MPI） programme based on shot number is adopted.     

An Eulerian hybrid WENO centered-difference solver for elastic–plastic solids

We present a finite-difference based solver for hyper-elastic and viscoplastic systems using a hybrid of the weighted essentially non-oscillatory (WENO) schemes combined with explicit centered difference to solve the equations of motion expressed in an Eulerian formulation. By construction our approach minimizes both numerical dissipation errors and the creation of curl-constraint violating errors away from discontinuities while avoiding the calculation of hyperbolic characteristics often needed in general finite-volume schemes. As a result of the latter feature, the formulation allows for a wide range of constitutive relations and only an upper-bound on the speed of sound at each time is required to ensure a stable timestep is chosen. Several one- and two-dimensional examples are presented using a range of constitutive laws with and without additional plastic modeling. In addition we extend the reflection technique combined with ghost-cells to enforce fixed boundaries with a zero tangential stress condition (i.e. free-slip).     

Optimizing the spectral efficiency of photonic quantum well structures

One can construct photonic single quantum well structures by sandwiching a homogeneous medium slab as a defect between two symmetrical photonic crystals (PCs). It is shown that the number of observed resonant peaks increases with increasing slab thickness. It is found that while the slab is composed of alternatively stacked step-index films, the frequencies of these resonant peaks can be adjusted finely by changing the film thickness properly. In this case, the frequency and frequency interval of confined states can be tuned accurately, and the spectral efficiency can be greatly enhanced without increasing the volume of optical devices. Numerical simulation is based on the finite-difference time-domain (FDTD) method.     

3D FDTD Implementation for Scattering of Electric Anisotropic Dispersive Medium Using Recursive Convolution Method

The finite-difference time-domain method based on recursive convoltion method (RC-FDTD) for the electric anisotropic dispersive medium is discussed in detail. To exemplify the availability of the three-dimensional RC-FDTD algorithm, the backscattering Radar-Cross-Section(RCS) of a non-magnetized plasma sphere is computed, and the numerical results are the same as the one of the Shift Operater-FDTD method, and show that the RC-FDTD method is correct and efficient. In addition, the co-polarized and cross-polarized backscattering time-domain of a magnetized plasma sphere are obtained by the RC-FDTD algorithm. The results show that when the external magnetic field is implemented, the cross-polarized component appear, evidently.     

Efficient inverse radiation analysis in a cylindrical geometry using a combined method of hybrid genetic algorithm and finite-difference Newton method

An inverse radiation problem was considered to estimate boundary conditions such as temperature distribution and emissivity in axisymmetric absorbing, emitting, and scattering medium, given the measured incident radiative heat fluxes. The finite-volume method was employed to solve a direct radiative transfer equation for a two-dimensional axisymmetric geometry. Various parameter estimators, such as conjugate-gradient method, hybrid genetic algorithm, and finite-difference Newton method, were employed to solve the inverse problems, while discussing their performances in terms of estimation accuracy and computational efficiency. Based on this, we proposed, as a best inverse analysis tool, a new combined method that adopted the hybrid genetic algorithm as an initial value selector and used the finite-difference Newton method as a parameter estimator.