Truncated Newton method for sparse unconstrained optimization using automatic differentiation

When solving large complex optimization problems, the user is faced with three major problems. These are (i) the cost in human time in obtaining accurate expressions for the derivatives involved; (ii) the need to store second derivative information; and (iii), of lessening importance, the time taken to solve the problem on the computer. For many problems, a significant part of the latter can be attributed to solving Newton-like equations. In the algorithm described, the equations are solved using a conjugate direction method that only needs the Hessian at the current point when it is multiplied by a trial vector. In this paper, we present a method that finds this product using automatic differentiation while only requiring vector storage. The method takes advantage of any sparsity in the Hessian matrix and computes exact derivatives. It avoids the complexity of symbolic differentiation, the inaccuracy of numerical differentiation, the labor of finding analytic derivatives, and the need for matrix store. When far from a minimum, an accurate solution to the Newton equations is not justified, so an approximate solution is obtained by using a version of Dembo and Steihaug's truncated Newton algorithm (Ref. 1).This paper was presented at the SIAM National Meeting, Boston, Massachusetts, 1986.     

On practical metrology and chemical analysis: etalons and traceability systems

 National measurement systems are infrastructures to ensure, for each nation, a consistent and internationally recognised basis for measurement. Such complex systems have historical, technical, legal, organisational and institutional aspects to connect scientific metrology with practical measurements. Underlying any valid measurement is a chain of comparisons linking the measurement to an accepted standard. The ways the links are forged and the etalons (measurement standards) to which they connect are defining characteristics of all measurement systems. This is often referred to as traceability which aims at basing measurements in common measurement units – a key issue for the integration of quantitative chemical analysis with the evolving physical and engineering measurement systems. Adequate traceability and metrological control make possible new technical capabilities and new levels of quality assurance and confidence by users in the accuracy and integrity of quantitative analytical results. Traceability for chemical measurements is difficult to achieve and harder to demonstrate. The supply of appropriate etalons is critical to the development of metrology systems for chemical analysis. An approach is suggested that involves the development of networks of specialised reference laboratories able to make matrix-independent reference measurements on submitted samples, which may then be used as reference materials by an originating laboratory using its practical measurement procedures. Received: 31 July 1995 Accepted: 19 August 1995     

聚醚醚酮链结构与反应的模型化合物的量子化学研究

利用ＡＭ１方法对聚醚醚酮模型化合物全优化，结果为：芳环平均相互扭转角为３３．０度，桥键角１１７．０－１１８．０度，其分子结构拓扑图形表明：所有苯环（核）为平面构型，但其内角扭曲；其氢原子对苯环构型无实质性贡献，在更长链的计算中，冻结苯核与氢原子也得出满意结果，根据Ｍｕｌｌｉｋｅｎ键序与电荷讨论了醚交换与磺化反应。     

The Post-Hopf-Bifurcation Response of a Loosely Supported Cylinder in an Array Subjected to Cross-Flow. Part II: Theoretical Model and Comparison with Experiments

A nonlinear quasi-steady model for the analysis of the dynamics of a loosely supported cylinder, which takes into account position-dependent nonlinear fluid forces as well as nonuniform flow, is formulated. The model includes an approximation for the equivalent viscous damping associated with energy dissipation on impact at the support. The nonlinear model shows reasonably good agreement with experiments, in predicting the observed bifurcations in the cylinder response. Comparison criteria include the standard orbital plots, time traces and response spectra. A borderline chaotic response is found to be predominant over the test velocity range. In this chaotic regime, the theoretical results were verified via attractor fractal-dimension calculations and saddle orbit distributions; theoretical values of these invariant measures compare reasonably well with their experimental counterparts. Two mechanisms leading to chaos have been identified for this system. The first is a switching mechanism , at the onset of impacting. The second, and more prevalent, is the type I intermittency route to chaos.     

理想微裂纹系统中的随机扩展效应

本文讨论了在理想微裂纹系统中,由于微裂纹的随机性扩展,对微裂纹统计演化产生的效应。文中提供了一般的理论框架,给出了便于处理的转移概率的表达式。最后,用数值计算的例子展示了随机模型的统计演化特征,并比较了与确定性扩展模型下统计演化的异同。     

Pregelation Behaviour of Coagulation Processes with the Constant-Reaction-Number Kernel

We propose an irreversible binary coagulation model with a constant-reaction-number kernel, in which, among all the possible binary coagulation reactions, only p reactions are permitted to take place at every time. By means of the generalized rate equation we investigate the kinetic behaviour of the system with the reaction rate kernel K（i;j） = （ij）^w （0 ≤w〈1/2）, at which an i-mer and a j-mer coagulate together to form a large one. It is found that for such a system there always exists a gelation transition at a finte time to, which is in contrast to the ordinary binary coagulation with the same rate kernel. Moreover, the pre-gelation behaviour of the cluster size distribution near the gelation point falls in a scaling regime and the typical cluster size grows as （to - t）-1/（1-2w）. On the other hand, our model can also provide some predictions for the evolution of the cluster distribution in multicomponent complex networks.     

g-稳定性与 R~n-稳定性的等价性

一、引言近年来,相空间理论得到了深入的发展.人们找到了一些便于应用的具体的相空间如 C_g,C_h 等,其中 C_g 是研究较多的一个空间.研究表明 C_g 具有优良的性质,但 C_g 如不附加进一步条件的话,并不是 Hale-Kato 意义下的允许空间,故[1,2]的稳定性的等价性定理并不能直接应用于 C_g.鉴于 C_g 在理论和应用上的明显的重要性,本文研究了在 C_g 和 R~n 中泛函微分方程解的稳定性的等价性问题.研究表明 C_g 在这方面也具有良好的特性.作为应用,本文还研究了 Volterra 积分微分方程周期解的存在唯一性及稳定性问题,得到了新的有趣的结果.     

Identification by high-performance liquid chromatography of tyrosine ammonia-lyase activity in purified fractions of Phaseolus vulgaris phenylalanine ammonia-lyase.

Activities of phenylalanine ammonia-lyase (PAL) and tyrosine ammonia-lyase (TAL) were assessed at each stage of a three-step purification of PAL. Assays were performed by high-performance liquid chromatographic (HPLC) separation and ultraviolet detection of reaction products. Use of HPLC permitted assay of low activities of PAL and TAL for periods up to approximately four and two days, respectively. HPLC also facilitated the accurate quantitation of the product of the TAL reaction, trans-p-coumaric acid, which was observed to isomerize readily under experimental conditions. PAL and TAL were associated throughout the purification procedure, with TAL activity at 0.6-1.3% of PAL activity. It was concluded that, contrary to previous reports, TAL and PAL activities are mediated by the same enzyme, or else by chromatographically very similar enzymes.     

四阶累积量的MUSIC算法在海流测向中的应用

针对高频地波雷达系统OSMAR2000海流测向中海流元数不易估计的问题，利用四阶谱累积量MUSIC算法的空间谱结构特点，采用试探法确定信号源数并估计信号源的位置．通过对模拟海流和实测数据的处理实验表明，利用该算法可以较准确地估计出海流元的个数和方位，并且比传统MUSIC方法获得更小的角度估计方差，有效地反演了海洋表面流信息．     

O～3岁儿童微量元素检测及纠正150例观察与体会

对西安地区150例0～3岁儿童进行了六种微量元素：钙、锌、铜、铁、镁、硒的检测，发现微量元素缺乏可导致急慢性感染、免疫力低下、小儿营养不良、贫血、发育迟缓等症状。并对小儿营养不良、喂养不当进行矫正。其中铁、钙、锌同时缺乏占50％。