On the domain decomposition method for the generalized Stokes problem with continuous pressure

Using the nonoverlapping domain decomposition approach, we propose a formulation of the dual Schur algorithm for the generalized Stokes problem discretized by a mixed finite element method continuous for the pressure in each subdomain, but discontinuous at the interfaces. The corresponding LBB condition is checked. The dual interface problem is written in the case of two subdomains, and it is generalized to several subdomains. An efficient preconditioner for the interface problem is derived. Numerical results are presented for two different local solvers. Parallel computations were made on an IBM‐SP2. © 2000 John Wiley & Sons, Inc. Numer Methods Partial Differential Eq 16: 84–106, 2000     

机器学习方法用于建立乙酰胆碱酯酶抑制剂的分类模型

我们构建了表征乙酰胆碱酯酶抑制剂分子组成、电荷、拓扑、几何结构及物理化学性质等特征的1559个描述符,通过Fischer Score排序过滤和Monte Carlo模拟退火法相结合进行变量筛选得到37个描述符,然后分别用支持向量学习机(SVM)、人工神经网络(ANN)和k-近邻(k-NN)等机器学习方法建立了乙酰胆碱酯酶抑制剂的分类预测模型.对于训练集的515个样本,通过五重交叉验证,各机器学习方法对正样本,负样本和总样本的平均预测精度分别为87.3%-92.7%,67.0%-81.0%和79.4%-88.2%;通过y-scrambling方法验证SVM模型是否偶然相关,结果正样本,负样本和总样本的平均预测精度分别为72.7%-82.5%,41.0%-53.0%和62.1%-69.1%,明显低于实际所建模型的预测精度,表明所建模型不存在偶然相关;对172个没有参与建模的外部独立测试样本,各机器学习方法对正样本,负样本和总样本的预测精度分别为93.3%-100.0%,74.6%-89.6%和86.1%-95.9%.所建模型中,SVM模型预测精度最好,且明显高于其它文献报道结果.     

Homogenization of Stationary Navier-Stokes Equations in Domains with 3 Kinds of Typical Holes

The aim of this paper is to investigate homogenization of stationary NavierStokes equations with a Dirichlet boundary condition in domains with 3 kinds of typical holes. For space dimension $N$ =2 and 3, we utilize a unified approach for 3 kinds of tiny holes to accomplish the homogenization of stationary Navier-Stokes equations. The unified approach due to Lu [1] is mainly based on the uniform estimates with respect to ε for the generalized cell problem inspired by Tartar.     

Quinazoline Based HDAC Dual Inhibitors as Potential Anti-Cancer Agents

Cancer is the most devastating disease and second leading cause of death around the world. Despite scientific advancements in the diagnosis and treatment of cancer which can include targeted therapy, chemotherapy, endocrine therapy, immunotherapy, radiotherapy and surgery in some cases, cancer cells appear to outsmart and evade almost any method of treatment by developing drug resistance. Quinazolines are the most versatile, ubiquitous and privileged nitrogen bearing heterocyclic compounds with a wide array of biological and pharmacological applications. Most of the anti-cancer agents featuring quinazoline pharmacophore have shown promising therapeutic activity. Therefore, extensive research is underway to explore the potential of these privileged scaffolds. In this context, a molecular hybridization approach to develop hybrid drugs has become a popular tool in the field of drug discovery, especially after witnessing the successful results during the past decade. Histone deacetylases (HDACs) have emerged as an important anti-cancer target in the recent years given its role in cellular growth, gene regulation, and metabolism. Dual inhibitors, especially based on HDAC in particular, have become the center stage of current cancer drug development. Given the growing significance of dual HDAC inhibitors, in this review, we intend to compile the development of quinazoline based HDAC dual inhibitors as anti-cancer agents.     

Light-induced multi-wavelength lasing in dye-doped chiral nematic liquid crystals due to strong pumping illumination

The influence of the pump laser beam on the lasing spectral characteristics in dye-doped cholesteric liquid crystal is investigated. Under the influence of the pump laser pulses with different repetition rates and energies, non-linear reorientation and light-induced flow reorientation of chiral nematic liquid crystals (CLC) molecules was observed. Independent of the reorientation mechanism, multi-wavelength lasing was achieved due to stepwise uncoiling of the CLC structure. Under the influence of a pump laser beam with low repetition rate, Cano–Grandjean disclination defect lines were induced which remain even after removal of the laser beam.     

The point source method for inverse scattering in the time domain

Many recent inverse scattering techniques have been designed for single frequency scattered fields in the frequency domain. In practice, however, the data is collected in the time domain. Frequency domain inverse scattering algorithms obviously apply to time‐harmonic scattering, or nearly time‐harmonic scattering, through application of the Fourier transform. Fourier transform techniques can also be applied to non‐time‐harmonic scattering from pulses. Our goal here is twofold: first, to establish conditions on the time‐dependent waves that provide a correspondence between time domain and frequency domain inverse scattering via Fourier transforms without recourse to the conventional limiting amplitude principle; secondly, we apply the analysis in the first part of this work toward the extension of a particular scattering technique, namely the point source method, to scattering from the requisite pulses. Numerical examples illustrate the method and suggest that reconstructions from admissible pulses deliver superior reconstructions compared to straight averaging of multi‐frequency data. Copyright © 2006 John Wiley & Sons, Ltd.     

COMPUTATION OF NONEQUILIBRIUM HYPERSONIC FLOW OVER CONCAVE CORNERS

1. IntroductionWe consider steady inviscid hyPersonic flow of air about a concave corner including chendcalreaction effects. Computation of nonequllibrium flow is duncult because of the steep gradielltsbehind the shock and an entroPy layer near the body For many cases the time scale of theChemical reactions is 1arger than, or close to, the time scale of the origina1 meChanical problemand the equllibrium chendstry mode1 is not realistic. Therefore, it is necessary to eva1uate thekinetics of c…     

A vector-parallel scheme for Navier-Stokes computations at multi-gigaflop performance rates

A class of vector-parallel schemes for solution of steady compressible or incompressible viscous flow is developed and performance studies carried out. The algorithms employ an artificial transient treatment that permits rapid integration to a steady state. In the present work a four-stage explicit Runge-Kutta scheme employing variable local step size is utilized for the ODE system integration. The RK-4 scheme is restructured to allow vectorization and enhance concurrency in the calculation for a streamfunction-vorticity formulation of the flow problem. The parameters of the resulting RK scheme can be selected to accelerate convergence of the RK recursion. Four main procedures are considered which permit vector-parallel solution: a Jacobi update, a hybrid of the Jacobi and Gauss-Seidel method, red-black ordering and domain decomposition. Numerical performance studies are conducted with a representative viscous incompressible flow calculation. Results indicate that a scheme involving domain decomposition with a Gauss-Seidel type of update for the RK four-stage scheme is most effective and provides performance in excess of 8 Gflops on the Cray C-90.     

CFD‐based optimization of aerofoils using radial basis functions for domain element parameterization and mesh deformation

A novel domain element shape parameterization method is presented for computational fluid dynamics‐based shape optimization. The method is to achieve two aims: (1) provide a generic ‘wrap‐around’ optimization tool that is independent of both flow solver and grid generation package and (2) provide a method that allows high‐fidelity aerodynamic optimization of two‐ and three‐dimensional bodies with a low number of design variables. The parameterization technique uses radial basis functions to transfer domain element movements into deformations of the design surface and corresponding aerodynamic mesh, thus allowing total independence from the grid generation package (structured or unstructured). Independence from the flow solver (either inviscid, viscous, aeroelastic) is achieved by obtaining sensitivity information for an advanced gradient‐based optimizer (feasible sequential quadratic programming) by finite‐differences. Results are presented for two‐dimensional aerofoil inverse design and drag optimization problems. Inverse design results demonstrate that a large proportion of the design space is feasible with a relatively low number of design variables using the domain element parameterization. Heavily constrained (in lift, volume, and moment) two‐dimensional aerofoil drag optimization has shown that significant improvements over existing designs can be achieved using this method, through the use of various objective functions. Copyright © 2008 John Wiley & Sons, Ltd.     

An X-band time domain electron paramagnetic resonance spectrometer

A computer-controlled X-band time domain electron paramagnetic resonance (EPR) spectrometer, with a time resolution of the order of 0.5μsec, has been constructed with many of the crucial microwave components designed and fabricated by the Microwave Engineering Group of TIFR. The spectrometer operates either in a microwave power pulsed mode for determination of spin-lattice relaxation times by the saturation recovery technique or in the kinetic mode for determination of the time dependence of EPR signal after laser excitation. It has an automatic frequency control, an automatic phase control and, most importantly, a field-frequency lock which ensures good stability of the EPR line positions enabling signal averaging for extended periods. The constructional details of the spectrometer and its performance in both the modes are described here by reporting results on certain typical systems.