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.     

基于自适应预测滤波理论的模数转换器设计方法

基于自适应差分量化理论，提出了在不增加转换位数的情况下提高模数转换器(ADC)动态范围的一种设计方法。该方法通过量化输入与预测的差值来获得预测增益，从而扩大ADC的动态范围；通过差分量化值与预测值相加得到输出信号，并将该分别采用LMS和RLS算法进行处理．得到输入信号的预测值．计算机模拟结果证实，上述两种算法均能使模数转换器的动态范围提高约25dB．比较而言，RLS算法收敛速度更快，收敛性更好，但计算量较大．     

高温超导体Josephson阵列在磁场中的微波响应与磁通涡旋激发

本文从分析相变电阻率 ρP 和磁通蠕动电阻率 ρF 出发 ,指出当T小于某一温度T0 时 ,ρF>ρP,而当T >T0 时 ,ρF 远小于 ρP,并进一步分析了 ρF 与 ρP 随温度的变化率分布图 ,得出磁通蠕动电阻率 ρF 随温度的变化率分布图跟微波响应曲线具有相似的分布特征 ,结果表明 :高温超导体的非平衡微波响应机制可能与磁通涡旋的激发有关 .     

THE STUDY OF SERS EFFECT AND ADSORPTION PROPERTY ON Cu SURFACE FOR PNBA

With different amounts of KCl added in the PNBA(p- nitro benzoic acid) aqueous solution, the factors affecting the SERS (Surface Enhanced Raman Scattering) are studied systematically on the surface of Copper. The results show that in PNBA aqueous solution the occurrence of SERS effect stongly depends on the existence of Cl^-. The amount of KCl added affects not only the emergence and the intensity of SERS effect, but also the adsorption properties such as the adsorption manner,etc.     

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.     

离化团簇束法制备c轴取向的ZnO薄膜

为了探索低温可调控ZnO薄膜沉积技术,提出了一种新的ZnO薄膜制备方法,即离化团簇束（ICB）法,并自行设计研制了应用该方法制备ZnO薄膜的专门装置.采用超音速喷嘴获得高速锌原子团簇束,用Hall等离子体源产生氧离子束离化锌原子团簇,获得了较高的离化率.在沉积过程中,可以通过调节衬底偏压、氩氧比、衬底加热温度等参数,来控制成膜的质量;应用这个装置成功地在硅衬底上制备的ZnO薄膜,经XRD和EDS检测,薄膜的c轴取向一致,Zn、O原子百分比接近于1：1,成膜质量好.     

超声波波型转换与表面波的检测

分析了超声波纵波、横波、表面波3种波型的产生条件和声速关系,检测了超声波在固体表面的波型转换,并测量了声表面波的速度,讨论了声表面波在超声延迟线方面的应用.     

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。