A Robust and Efficient Method for the Computation of Equilibrium Composition in Gaseous Mixtures

This paper presents in detail a robust, efficient and accurate methodology for the computation of equilibrium composition in gaseous mixtures. The methodology is founded on the concept of the chemical basis, which is defined and formalized using a powerful matricial approach. The method is specially designed to be general, thus providing basic thermodynamic data in several areas, such as combustion, plasma chemistry and, more generally speaking, computational fluid dynamics. The performance of the method is given in terms of CPU usage and the computed results are compared with those in the published literature. The method is shown to yield results of very high quality in terms of accuracy and smoothness.     

线粒体和亚线粒体体外代谢及漆酶影响的微量热研究

首次将微量热用于亚细胞层次的研究，测定了鲤鱼肝脏线粒体和亚线粒体代谢的热谱及其漆树漆酶的影响，并用ＭＴＤ方程和演化计算技术对它们的代谢热动力学参数进行了全局优化。     

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.     

Global optimization of univariate Lipschitz functions: II. New algorithms and computational comparison

We consider the following global optimization problems for a Lipschitz functionf implicitly defined on an interval [a, b]. Problem P: find a globally-optimal value off and a corresponding point; Problem Q: find a set of disjoint subintervals of [a, b] containing only points with a globally-optimal value and the union of which contains all globally optimal points. A two-phase algorithm is proposed for Problem P. In phase I, this algorithm obtains rapidly a solution which is often globally-optimal. Moreover, a sufficient condition onf for this to be the case is given. In phase II, the algorithm proves the-optimality of the solution obtained in phase I or finds a sequence of points of increasing value containing one with a globally-optimal value. The new algorithm is empirically compared (on twenty problems from the literature) with a best possible algorithm (for which the optimal value is assumed to be known), with a passive algorithm and with the algorithms of Evtushenko, Galperin, Shen and Zhu, Piyavskii, Timonov and Schoen. For small, the new algorithm requires only a few percent more function evaluations than the best possible one. An extended version of Piyavskii's algorithm is proposed for problem Q. A sufficient condition onf is given for the globally optimal points to be in one-to-one correspondance with the obtained intervals. This result is achieved for all twenty test problems.The research of the authors has been supported by AFOSR grants 0271 and 0066 to Rutgers University. Research of the second author has been also supported by NSERC grant GP0036426, FCAR grant 89EQ4144 and partially by AFOSR grant 0066. We thank Nicole Paradis for her help in drawing the figures.     

Phenomenology of nonlocal cellular automata

Dynamical systems with nonlocal connections have potential applications to economic and biological systems. This paper studies the dynamics of nonlocal cellular automata. In particular, all two-state, three-input nonlocal cellular automata are classified according to the dynamical behavior starting from random initial configurations and random wirings, although it is observed that sometimes a rule can have different dynamical behaviors with different wirings. The nonlocal cellular automata rule space is studied using a mean-field parametrization which is ideal for the situation of random wiring. Nonlocal cellular automata can be considered as computers carrying out computation at the level of each component. Their computational abilities are studied from the point of view of whether they contain many basic logical gates. In particular, I ask the question of whether a three-input cellular automaton rule contains the three fundamental logical gates: two-input rules AND and OR, and one-input rule NOT. A particularly interesting edge-of-chaos nonlocal cellular automaton, the rule 184, is studied in detail. It is a system of coupled selectors or multiplexers. It is also part of the Fredkin's gate—a proposed fundamental gate for conservative computations. This rule exhibits irregular fluctuations of density, large coherent structures, and long transient times.     

认知进化观:认知科学研究范式的新取向

认知科学在其发展过程中经历了几次研究范式的转换，认知进化观的兴起是认知科学各学科多层次整合的表现。在心理学领域，进化心理学采用功能分析的方法分析适应性行为下的心理机制和特征。在人工智能领域，采用进化计算和遗传算法探讨人工生命的适应性行为。在神经科学领域，是对神经网络的自组织机制和神经系统的可塑性进行考察。认知进化观的缺陷是自然主义的计算与进化，忽视了人的历史文化性。认知进化观作为一种新方法论，为智能研究带来了生机。     

低频弯张换能器指向性数值计算及实验测试

应用亥姆霍兹积分方程与有限元方法，建立了换能器在水中的振动方程，导出了换能器辐射声场指向性公式．实验结果表明，在谐振频率1．16kHz处，换能器水平面上的辐射指向性呈现各向均匀分布的特点，这与理论计算结果一致．     

多目标进化算法研究综述

简要介绍了多目标进化算法(MOEAs)的基本框架、研究历史、总体分类和主要方法,同时讨论了进化算法(EAs)在多目标优化的应用中的几个关键性问题及今后需进一步研究的工作.     

《内蒙古师范大学学报》(自然科学汉文版)主要文献计量指标评析

对《内蒙古师范大学学报》 （自然科学汉文版）1999-2003年的文献计量指标进行了统计和分析,并选取总被引频次、影响因子、即年指标、他引总引比四项指标与师范类高校学报进行了排序分析.结果表明,学报的各项指标比较稳定,并呈逐年上升趋势,但学报的整体水平不高,与许多同类期刊相比尚有较大差距.学报要改变办刊观念和办刊模式,突出个性和特色,提高学报的学术影响力.