COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems

Summary Four modifications to the COSMIC molecular mechanics force field are described, which greatly increase both its versatility and the accuracy of calculated conformational energies. The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated. Hydrocarbon energies in particular are much improved.A simple iterative Hückel pi-electron molecular orbital calculation allows modelling of conjugated systems. Calculated bond lengths and rotational barriers for a series of conjugated hydrocarbons and nitrogen heterocycles are shown to be as accurate as those determined by the MM2 SCF method.Explicit hydrogen-bonding potentials for H-bond acceptor-donor atom pairs have been included to give better hydrogen bond energies and lengths. The van der Waals radii of protonic hydrogens are reduced to 0.5 Å and the energy well depth is increased to 1.0 kcal mol^-1.Two new general atom types, N⁺ _sp ² and O^- _sp ³ , have been introduced which allow a wide variety of charged conjugated systems to be studied. A minimum of parameterisation is required, as the new types are easily included in the Hückel scheme which automatically adjusts bond and torsional parameters according to the defined bond-order relationships.     

光致折射效应中空间电荷场建立过程的研究

本文推导了包含自衍射及非线性吸收影响、用以描述空间电荷场建立过程的微分方程组,阐明了周期性的空间电荷场与光强干涉条纹之间的相位差在建立过程中所起的作用,并推导了描述条纹倾斜和弯曲的微分方程。通过数值计算找到了硅酸铋(BSO)晶体中能量转移的规律,讨论了材料特性对过程快慢的影响,提出了用CW激光来探讨瞬态过程快慢的可能性。     

一类多线性振荡奇异积分算子的有界性

考虑了一类多线性振荡奇异积分算子并获得了其在一维Lebesgue空间Lp(R)(1＜p＜∞)的有界性.并通过迭代方法,将这种有界性推广到高维的Lebesgue空间Lp(Rn)(1＜p＜∞)上.     

SL(2,R)上的Hardy-Littlewood极大函数的性质

本文给出了SL(2,R)上的Hardy-Littlewood极大函数mf的定义,利用Ergodic定理证明了Hardy-Littlewood极大函数的强(p,p)型性质,p>1.     

Formulation and survey of ALE method in nonlinear solid mechanics

This paper investigates the applicability and accuracy of existing formulation methods in general purpose finite element programs to the finite strain deformation problems. The basic shortcomings in using such programs in these applications are then pointed out and the need for a different type of formulation is discussed. An arbitrary Lagrangian-Eulerian (ALE) method is proposed and a concise survey of ALE formulation is given. A consistent and complete ALE formulation is derived from the virtual work equation transformed to arbitrary computational reference configurations. Differences between the proposed formulations and similar ones in the literature are discussed. The proposed formulation presents a general approach to ALE method. It includes load correction terms and is suitable for rate-dependent and rate-independent material constitutive law. The proposed formulation reduces to both updated Lagrangian and Eulerian formulations as special cases.     

On the Relation Between Two Minor-Monotone Graph Parameters

, where μ and λ are minor-monotone graph invariants introduced by Colin de Verdière [3] and van der Holst, Laurent, and Schrijver [5]. It is also shown that a graph G exists with . The graphs G with maximal planar complement and , characterised by Kotlov, Lovász, and Vempala, are shown to be forbidden minors for . Received: June 13, 1997     

On a certain two-sided symmetric condition in magnetic field analysis and computations

A special two-sided condition for the incremental magnetic reluctivity is introduced which guarantees the unique existence of both the weak and the approximate solutions of the nonlinear stationary magnetic field distributed on a region composed of different media, as well as a certain estimate of the error between the two solutions. The condition, being discussed from the physical as well as the mathematical point of view, can be easily verified and is fulfilled for various magnetic reluctivity models used in electrotechnical practice.     

一类非线性积分,微分方程的逼近解

在不主紧型条件和耗散型条件的情形下，得到了Ｂａｎａｃｈ空间中一类非线性积分，微分方程的逼近解。