H+CN体系中平行络合反应的动力学

利用分子反应动力学的经典轨迹法研究化学反应体系已经开展了很多工作,但是,研究长寿命络合物的几何异构体就显得有些困难,主要表现在该方法对几何异构体不容易判别．由于这些原因和计算机时大增,Davis[1]利用经典轨迹法和统计方法相结合,研究了H＋CN和H＋NC体系在固定方位时的长寿命络合物动力学行为,并且采用Murrel等[2]拟合光谱数据的势能函数,该势能函数在HCN和HNC平衡点的频率与实验值相差较大．本文利用经典轨迹法研究了H＋CN产生HCN和HNC平行络合物异构体的分子反应动力学行为,揭示了平行络合反应产生几何异构体的…     

Parallel Simulated Annealing Algorithms in Global Optimization

Global optimization involves the difficult task of the identification of global extremities of mathematical functions. Such problems are often encountered in practice in various fields, e.g., molecular biology, physics, industrial chemistry. In this work, we develop five different parallel Simulated Annealing (SA) algorithms and compare them on an extensive test bed used previously for the assessment of various solution approaches in global optimization. The parallel SA algorithms consist of various categories: the asynchronous approach where no information is exchanged among parallel runs and the synchronous approaches where solutions are exchanged using genetic operators, or where solutions are transmitted only occasionally, or where highly coupled synchronization is achieved at every iteration. One of these approaches, which occasionally applies partial information exchanges (controlled in terms of solution quality), provides particularly notable results for functions with vast search spaces of up to 400 dimensions. Previous attempts with other approaches, such as sequential SA, adaptive partitioning algorithms and clustering algorithms, to identify the global optima of these functions have failed without exception.     

The implementation of ab initio quantum chemistry calculations on transputers

Summary The RHF and geometry optimization sections of the ab initio quantum chemistry code, GAMESS, have been optimized for a network of parallel microprocessors, Inmos T800-20 transputers, using both indirect and direct SCF techniques. The results indicate great scope for implementation of such codes on small parallel computer systems, very high efficiencies having been achieved, particularly in the cases of direct SCF and geometry optimization with large basis sets.The work, although performed upon one particular parallel system, the Meiko Computing Surface, is applicable to a wide range of parallel systems with both shared and distributed memory.     

Thomas rotation and Foucault pendulum under a simple unifying geometrical point of view

In this paper we show that there is a complete parallelism between the Foucault pendulum and the Thomas rotation phenomena by using the concept of parallel transport in a surface. In the case of the Foucault pendulum the surface is the ordinary sphere corresponding to the Earth sphere, whereas in the case of the Thomas rotation the surface is the pseudosphere corresponding to the space of relativistic velocities. Moreover, in both cases we use a simple method that reduces the problem to the parallel transport in a conical surface, and so, to the plane.     

Optimal production scheduling for the dairy industry

The increasing variety of products offered by the food industry has helped the industry to respond to market trends, but at the same time has resulted in a more complex production process, which requires flexibility and an efficient coordination of existing resources. Especially in industrial yogurt production, there is a wide variety of products that differ in features like fat content, the whey used to produce the mixture, the flavor, the size of the container or the language on the label. The great diversification and the special features that characterize yogurt production lines (satisfaction of multiple due dates, variable processing times, sequence-dependent setup times and costs and monitoring of inventory levels), render generic scheduling methodologies impractical for real-world applications. In this work we present a customized Mixed Integer Linear Programming (MILP) model for optimizing yogurt packaging lines that consist of multiple parallel machines. The model is characterized by parsimony in the utilization of binary variables and necessitates the use of only a small pre-determined number of time periods. The efficiency of the proposed model is illustrated through its application to the yogurt production plant of a leading dairy product manufacturing company in Greece.     

NMR analysis of multiple samples using parallel coils: improved performance using reference deconvolution and multidimensional methods

Improvements in the Multiplex Sample NMR method are investigated to explore its capabilities of analyzing multiple samples simultaneously. Issues of quantitation and resolution in the multiple-coil probe are examined in one- and two-dimensional experiments. Improvements in quantitation are shown to result from the use of reference deconvolution for one-dimensional experiments, while the use of two-dimensional methods has much improved resolution and shows the potential for significantly increased parallelism. A multiplicative scheme is shown to be an easily implemented, effective method for generating individual sub-spectra from individual samples.     

A Parallel 3D Unsteady Flow Analysis in an Asymmetrically Constricted Vessel

In this study, parallel computation of unsteady incompressible flow in an asymmetrically constricted 3D vessel has been presented. A time accurate cell centered finite volume method (FVM) in conjunction with pseudo-compressibility technique and Roe's flux difference splitting of nonlinear terms has been employed for solving the Navier-Stokes (NS) equations on the multiple instruction multiple data (MIMD) machine VPP700. The influence of Reynolds' number ( Re ) and the Strouhal number ( St ) on flow dynamic factors like wall pressure (WP), wall shear stress (WSS), central axis velocity (CAV), etc., have been analyzed. Three-dimensional (3D) features in the formation and detachment of separation zones, which are sensitive to both Re and St have been noticed on the diverging wall of the constriction.     

Unbounded parallel batch scheduling with job delivery to minimize makespan

We consider unbounded parallel batch scheduling with job delivery to minimize makespan. When the jobs have identical size, we provide a polynomial-time algorithm. When the jobs have non-identical sizes, we provide a heuristic with a worst-case performance ratio 7/4.     

Multipoint parallel excitation and CCD-based imaging system for high-throughput fluorescence detection of biochip micro-arrays

We report the development and the characterization of a multipoint parallel excitation and CCD-based imaging system for high-throughput fluorescence detection of biochip micro-arrays. A two-dimensional array of (19×19) points with uniform intensity distribution, generated by a holographic array generator, was used for parallel excitation of two-dimensional micro-arrays of fluorescence samples. A CCD-based imaging system was used for high-throughput parallel detection and quantitative analysis of the fluorescence output. Micro-array samples of cyanine (Cy5) dye dots on silicon wafers and on glass substrates with varying concentration were used to evaluate the performance of the system. Results of fluorescence intensity measurements with varying concentration of dye and with different image acquisition time are presented. We have demonstrated that this novel approach will, in general, outperform the conventional approach in the excitation efficiency, the signal-to-noise ratio, and the throughput. The limitations and the potential improvements of the present method are discussed.     

关于拟Einstein场方程

In this paper some properties of a symmetric tensor field T(X, Y) = g(A(X), Y) on a Riemannian manifold (M,g) without boundary which satisfies the quasi-Einstein equation Rij-S/2gij=Tij+bξiξj are given. The necessary and sufficient conditions for this tensor to satisfy the quasi-Einstein equation are also obtained.