Pure adaptive search in global optimization

Pure adaptive seach iteratively constructs a sequence of interior points uniformly distributed within the corresponding sequence of nested improving regions of the feasible space. That is, at any iteration, the next point in the sequence is uniformly distributed over the region of feasible space containing all points that are strictly superior in value to the previous points in the sequence. The complexity of this algorithm is measured by the expected number of iterations required to achieve a given accuracy of solution. We show that for global mathematical programs satisfying the Lipschitz condition, its complexity increases at mostlinearly in the dimension of the problem.This work was supported in part by NATO grant 0119/89.     

Response of line focus acoustic microscope to specimen containing a subsurface crack

A numerical model is presented to calculate V(z) and V(x, z) curves for a line focus acoustic microscope and a specimen containing a subsurface crack. In this model, a Gaussian beam which is tracked through the lens into the coupling fluid and into the specimen, interacts with the crack. The numerical approach is based on the solution of singular integral equations by the boundary element method. The system of singular integral equations follows from the conditions at the interface of the coupling fluid and the specimen and on the faces of the crack. An electromechanical reciprocity relation is used to express the voltage at the terminals of the microscope's transducer in terms of the calculated incident and back-scattered fields. V(z) and V(x, z) curves are presented for various locations and orientations of the crack. The characteristic features of the V(z) and particularly the V(x, z) curves, as they relate to crack configuration, are discussed in some detail.     

硼中子俘获治疗的蒙特卡罗方法模拟

用通用蒙特卡罗程序MCNP模拟了粒子在人脑中的输运过程. 吸收剂量率主要来自以下四个反应:¹⁰B(n,α)⁷Li,¹⁴N(n,p)¹⁴C,¹H(n,γ)²D,快中子弹性散射反应.对肿瘤区的贡献主要来自硼中子吸收反应.结果表明,超热中子比热中子适合于深肿瘤的治疗,而热中子对浅肿瘤的治疗有优越性,比如皮肤癌.同确定论方法的结果相比,蒙特卡罗方法不失为一种模拟中子俘获治疗的好工具.     

Azine bridged silver coordination polymers: Powder X-ray diffraction route to crystal structure determination of silver benzotriazole

In continuation of our interest in solid-state structures of silver complexes of photographic importance, the structure for silver benzotriazole (AgBZT), has now been obtained. The preferred method for solving crystal structures is via single-crystal X-ray diffraction (XRD). However, for some materials, growing single crystals of appropriate size and quality is often difficult or even impossible. AgBZT is an example of such a silver complex with poor solubility. The usual routes to preparing single crystals using recrystallization from a cooperating solvent resulted in polycrystalline powder samples. We propose a crystal structure for AgBZT, solved from synchrotron X-ray powder diffraction data, using a direct-space Monte Carlo simulated annealing approach. AgBZT crystals are monoclinic, (P2₁/c), with unit cell dimensions, a=14.8052(3) Å, b=3.7498(4) Å, c=12.3495(12) Å, and β=114.200(6)°. The AgBZT complex is constructed from all three of the Benzotriazole (BZT) nitrogens bonding to a separate silver atom. As a consequence of this bonding mode, the structure is a highly cross-linked, coordination polymer.     

蒙特卡罗哈密顿新方案及其检验

蒙特卡罗哈密顿方法(MCH)是研究量子理论的数值模拟新方法, 其优点是可求出超出基态的能谱和波函数. 旧MCH方案需要自由粒子的信息, 较难推广应用于格点规范理论. 本文提出克服这个困难的新方案. 首先介绍这一方案的思想, 并以1维量子力学模型V(x)=μ²x²+λx⁴(其中μ²< 0,λ>0)为例说明实现这一新方案的具体计算步骤和方法.     

A recursive-faulting model of distributed damage in confined brittle materials

We develop a model of distributed damage in brittle materials deforming in triaxial compression based on the explicit construction of special microstructures obtained by recursive faulting. The model aims to predict the effective or macroscopic behavior of the material from its elastic and fracture properties; and to predict the microstructures underlying the microscopic behavior. The model accounts for the elasticity of the matrix, fault nucleation and the cohesive and frictional behavior of the faults. We analyze the resulting quasistatic boundary value problem and determine the relaxation of the potential energy, which describes the macroscopic material behavior averaged over all possible fine-scale structures. Finally, we present numerical calculations of the dynamic multi-axial compression experiments on sintered aluminum nitride of Chen and Ravichandran [1994. Dynamic compressive behavior of ceramics under lateral confinement. J. Phys. IV 4, 177-182; 1996a. Static and dynamic compressive behavior of aluminum nitride under moderate confinement. J. Am. Soc. Ceramics 79(3), 579-584; 1996b. An experimental technique for imposing dynamic multiaxial compression with mechanical confinement. Exp. Mech. 36(2), 155-158; 2000. Failure mode transition in ceramics under dynamic multiaxial compression. Int. J. Fracture 101, 141-159]. The model correctly predicts the general trends regarding the observed damage patterns; and the brittle-to-ductile transition resulting under increasing confinement.     

Global optimization by random perturbation of the gradient method with a fixed parameter

The paper deals with the global minimization of a differentiable cost function mapping a ball of a finite dimensional Euclidean space into an interval of real numbers. It is established that a suitable random perturbation of the gradient method with a fixed parameter generates a bounded minimizing sequence and leads to a global minimum: the perturbation avoids convergence to local minima. The stated results suggest an algorithm for the numerical approximation of global minima: experiments are performed for the problem of fitting a sum of exponentials to discrete data and to a nonlinear system involving about 5000 variables. The effect of the random perturbation is examined by comparison with the purely deterministic gradient method.     

3-乙氧基-6-取代苯氧基哒嗪除草活性的相关性研究

在分子拓扑理论的基础上,构建了新的结构信息价连接性指数mχY和取代基染色指数I,并用它们研究了3 乙氧基 6 取代苯氧基哒嗪的除草活性pI50与其结构之间的定量关系,给出了相关方程,相关性良好,复相关系数分别为R1=0.9807、R2=0.9926、R3=0.9881,并预测了几个化合物的pI50值,预测值pI50(cal.)与测定值pI50(exp.)相当吻合.新方法计算方便、结果可靠.     

A kinetic Monte Carlo method on super-lattices for the study of the defect formation in the growth of close packed structures

A modified Kinetic Lattice Monte Carlo model has been developed to predict growth rate regimes and defect formation in the case of the homo-epitaxial growth of close packed crystalline structures. The model is an improvement over standard Monte Carlo algorithms, which usually retain fixed atom positions and bond partners indicative of perfect crystal lattices. Indeed, we extend the concepts of Monte Carlo growth simulations on super-lattices containing additional sites (defect sites) with respect to those of the reference material. This extension implies a reconsideration of the energetic mapping, which is extensively presented, and allows to describe a complex phenomenology that is out of accessibility of standard stochastic approaches. Results obtained using the Kawasaki and the Bond-Counting rules for the transition probability of the Monte Carlo event are discussed in details. These results demonstrate how the defect types (local or extended), the formation mechanisms and the defect generation regimes can be characterized using our approach.