Molecular mechanics (MM2) calculations and cone angles of phosphine ligands

Molecular mechanics (MM2) calculations were performed on 54 conformations of 18 phosphines (PH₃; PH_3−nR_n, where n = 1,…3, and R = Me and Et, n = 1 or 2 and R =ⁱPr, and n = 1 and R =^tBu, PMe₂Et, PMeEt₂, and PPhMe₂, and PPh₂R where R = Me, Et, ⁱPr, ^tBu and Ph). The results are compared to those previously obtained from MINDO/3 and MNDO calculations, and to experimental data. Single conformer cone angles and weighted average cone angles were calculated from MM2 optimized geometries employing Tolman's general definition, and they are compared to Tolman's values, MINDO/3 results, and T.L. Brown's E_R values. Of the cone angle definitions used, the weighted average values are suggested as the best single representation of phosphine ligand sizes. The steric parameters (cone angle and E_R values) alone, and in conjunction with electronic parameters, are correlated with experimental data.     

Nonequilibrium fluctuations in μ space

The properties of fluctuations in space in or outside thermal equilibrium are obtained by solving hierarchies of equations derived either from the Liouville or the Master equation. In particular we study the one-, two-, etc., time correlation functions that describe the spatial and temporal behavior of the fluctuations in space. Explicit solutions are obtained for a dilute gas. The Langevin approach is briefly discussed. Our results are compared with those obtained in the extensive literature, which is reviewed in some detail.     

The third law of thermodynamics and the degeneracy of the ground state for lattice systems

The third law of thermodynamics, in the sense that the entropy per unit volume goes to zero as the temperature goes to zero, is investigated within the framework of statistical mechanics for quantum and classical lattice models. We present two main results: (i) For all models the question of whether the third law is satisfied can be decided completely in terms of ground-state degeneracies alone, provided these are computed for all possible boundary conditions. In principle, there is no need to investigate possible entropy contributions from low-lying excited states, (ii) The third law is shown to hold for ferromagnetic models by an analysis of the ground states.Dedicated to Pierre Résibois. Work supported in part by NSF grant PHY-7825390 A01.     

On the ν-dimensional one-component classical plasma: The thermodynamic limit problem revisited

We prove theH-stability property and the existence of the thermodynamic limit of the free energy density of the two-dimensional, one-component classical plasma. We give lower and upper bounds on the free energy density in any dimensionv and draw some consequences.     

Application of scaled boundary finite element method in static and dynamic fracture problems

The scaled boundary finite element method (SBFEM) is a recently developed numerical method combining advantages of both finite element methods (FEM) and boundary element methods (BEM) and with its own special features as well. One of the most prominent advantages is its capability of calculating stress intensity factors (SIFs) directly from the stress solutions whose singularities at crack tips are analytically represented. This advantage is taken in this study to model static and dynamic fracture problems. For static problems, a remeshing algorithm as simple as used in the BEM is developed while retaining the generality and flexibility of the FEM. Fully-automatic modelling of the mixed-mode crack propagation is then realised by combining the remeshing algorithm with a propagation criterion. For dynamic fracture problems, a newly developed series-increasing solution to the SBFEM governing equations in the frequency domain is applied to calculate dynamic SIFs. Three plane problems are modelled. The numerical results show that the SBFEM can accurately predict static and dynamic SIFs, cracking paths and load-displacement curves, using only a fraction of degrees of freedom generally needed by the traditional finite element methods.The project supported by the National Natural Science Foundation of China (50579081) and the Australian Research Council (DP0452681)The English text was polished by Keren Wang.     

下承式梁拱组合桥梁的梁拱协作机理研究

文章将外部静定、内部高次超静定的梁拱组合桥梁分解成梁拱闭合体和吊杆两种构件,并且将吊杆力假定为膜张力,求解出了梁拱组合桥梁在均布荷载作用下拱肋分担的荷载大小及其修正系数,明确了其传力途径,定量地求出了梁拱分担的荷载比例,拱梁的拉压力偶矩大小以及梁拱截面的弯矩,并讨论了拱梁荷载比、弯矩比的影响因素及其关系,完整地揭示了下承式梁拱组合桥梁的梁拱协作机理.     

A molecular mechanics approach for analyzing tensile nonlinear deformation behavior of single-walled carbon nanotubes

In this paper, by capturing the atomic information and reflecting the behaviour governed by the nonlinear potential function, an analytical molecular mechanics approach is proposed. A constitutive relation for single-walled carbon nanotubes (SWCNT’s) is established to describe the nonlinear stress-strain curve of SWCNT’s and to predict both the elastic properties and breaking strain of SWCNT’s during tensile deformation. An analysis based on the virtual internal bond (VIB) model proposed by P. Zhang et al. is also presented for comparison. The results indicate that the proposed molecular mechanics approach is indeed an acceptable analytical method for analyzing the mechanical behavior of SWCNT’s. The project supported by the National Natural Science Foundation of China (10121202, 90305015 and 10328203), the Key Grant Project of Chinese Ministry of Education (0306) and the Research Grants Council of the Hong Kong Special Administrative Region, China (HKU 7195/04E).     

轿车冲撞行人过程的力学分析

通过建立力学模型,分析轿车冲撞行人的力学过程,对此进行了计算和讨论,进而得到与实验结果相吻合的使行人发生倒立时轿车车速的临界值.并提供了一种有效估算临界车速的方法.     

物理科学发展史的回顾与聚集力学的创建

本文简单地阐述了物理科学的发展电,在19世纪末期,物珲科学已经有相当发展,并形成了三个科学分支--研究物体运动,有牛顿力学;研究物质热运动,有热力学和统计力学;研究电磁波和光波,有电动力学,可是,这三种经典力学在20世纪初面临着新的挑战(困难),从而,相应地产生了三种新的基础理论,即狭义相对论,广义相对论;聚集理论,聚集力学;量子理论,量子力学,具体实践表明,它们在解决新的难题方面都取得很大成功.     

Symmetries and Two Types of Non-Noether Conservation Laws of Birkhoffian System with Unilateral Constraints

The symmetries and non-Noether conservation laws of Birkhoffian system with unilateral constraints are studied. The differential equations of motion of the system are established, and the criterions of Noether symmetry, Lie symmetry and Mei symmetry of the system are given. Two types of new conservation laws, called the Hojman conservation law and the Mei conservation law respectively, are obtained, and the intrinsic relations among the symmetries and the new conservation laws are researched. At the end of the paper, an example is given to illustrate the application of the results.