对称稀疏矩阵三对角化并行算法

本文用Ｇｉｖｅｎｓ变换,给出一个对称稀疏矩阵的三对角化并行算法,具有很好的并行加速及效率,由于充分考虑了矩阵的稀疏性,使算法中数据存储及通讯相当节省。     

网络环境分布式计算与Java实现研究

讨论了网络环境下的分布式并行计算,构筑了以Ｊａｖａ多线程机制为核心的分布式计算模型,在校园网上利用多台微机作分布式计算,结合水力发电工程算例,讨论了计算模型的建立、实现及实例计算的时效性等有关问题。     

构成基本串联与并联非线性系统结构模型的一种判别依据

本文基于Ｖｏｌｔｅｒｒａ理论和Ｗｉｅｎｅｒ理论,利用相关分析法,研究并给出了构成基本串联与并联非线性系统结构模型的必要条件,它们能够为辩识一大类可以表示成这些模型和＂黑箱＂非线性系统提供一种重要的判别依据。文中还给出了计算机模拟算例。     

代数结构与几何基础Ⅳ——仿射几何的公理体系

在公理化方法定义的几何中引进“平行”关系,然后把结合公理I;改成“平行公理”,我们就得到一种新的几何——仿射几何．本文将证明这种几何同构于某一体(域)上的n维仿射几何,若添加牍序公理,则这种几何同构于某一有序体(域)上的n维仿射几何,最后我们指出：三维仿射几何的结合公理、平行公理和顺序公理就是Hilben公理体系中的结合公理、平行公理和顺序公理。     

C 1 surface interpolation with constraints

Givenn pairwise distinct and arbitrarily spaced pointsP _i in a domainD of thex–y plane andn real numbersf _i, consider the problem of computing a bivariate functionf(x, y) of classC ¹ inD whose values inP _i are exactlyf _i,i=1,,n, and whose first or second order partial derivatives satisfy appropriate equality and inequality constraints on a given set ofp pointsQ _l inD.In this paper we present a method for solving the above problem, which is designed for extremely large data sets. A step of this method requires the solution of a large scale quadratic programming (QP) problem.The main purpose of this work is to analyse an iterative method for determining the solution of this QP problem: such a method is very efficient and well suited for parallel implementation on a multiprocessor system.Work supported by MURST Project of Computational Mathematics, Italy.     

液相组合合成的纯化方法

综述了近8年来液相平行合成和组合合成中应用的不同技术, 包括可溶性载体、氟合成技术、离子液体、固相试剂树脂以及低聚乙烯二醇(OEG)衍生物的应用等几方面内容. 论述了它们的基本原理以及相关的应用实例, 并着重强调了目标化合物的分离纯化方法.     

Electrical interaction between two cylinders with an ion-penetrable charged membrane in an oil/water interface

The electrical interaction between two long, parallel cylinders each is covered by an ion-penetrable charged membrane immersed in an oil/water interface is investigated. The effects of contact angle, radius of cylinder, and membrane thickness on the electrical interaction force are examined. The results of numerical simulation reveal that the following conditions lead to a greater electrical interaction force: (i) a larger contact angle, i.e. a larger fraction of a cylinder in the oil phase; (ii) a larger cylinder radius; and (iii) a thinner membrane. For a fixed ionic strength, the electrical interaction force is insensible to the type of electrolytes in the water phase, in general. However, if two cylinders are close enough, then the higher the valence of counterions the greater the electrical interaction force.     

PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing

Main characteristics are described of the PRIRODA quantum-chemical program suite designed for the study of complex molecular systems by the density functional theory, at the MP2, MP3, and MP4 levels of multiparticle perturbation theory, and by the coupled-cluster single and double excitations method (CCSD) with the application of parallel computing. A number of examples of calculations are presented.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 804–810, March, 2005.     

A microcapillary system for simultaneous, parallel microwave-assisted synthesis

A continuous flow, microwave-assisted, parallel-capillary microreactor has been developed. Libraries of drug candidates were prepared on the milligram scale with this reactor by injecting plugs of reagents from separate syringes into common reaction capillaries, thereby producing discrete compounds in excellent yield and purity. Microwave irradiation provides the necessary energy that existing room-temperature microreactor technology lacks for higher activation barrier transformations, producing the required amounts of desired compounds in minutes or less.     

GROMACS: fast, flexible, and free

This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum-chemical packages (MOPAC, GAMES-UK, GAUSSIAN) are provided to perform mixed MM/QM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. It is maintained by a group of developers from the Universities of Groningen, Uppsala, and Stockholm, and the Max Planck Institute for Polymer Research in Mainz. Its Web site is http://www.gromacs.org.