基于中心差分的对流扩散方程四阶紧凑格式

在经典中心差分格式的基础上,提出对流扩散方程的四阶紧凑差分格式。具体方法是,先就一维情形,将中心差分格式改造为不受网格Reynolds数限制的恒稳二阶格式,再在不增加相关网格点的前提下,通过格式中对流系数和源项的摄动处理,使稳格式的精度提高至四阶。本文并作一、二、三维流动模型方程及高Rayleigh数自然对流传热问题的数值求解,例示本文格式的优良性态。     

求解对流扩散方程的紧致修正方法

提出了求解对流扩散方程的紧致修正方法,该方法是在低阶离散格式的源项中,引入紧致修正项,从而构造高阶紧致修正格式,并进行求解.采用紧致修正方法对典型的对流扩散方程进行计算.结果表明,紧致修正方法虽然与二阶经典差分方法建立在相同的结点数上,但紧致修正方法的精度与紧致方法的精度相同,均具有四阶精度.所以紧致修正方法可以在少网...     

求解不可压Navier-Stokes方程的一种新方法

以方腔自然对流问题为例阐述了数值求解不可压Navier-Stokes方程的新方法．该方法将四阶紧致差分格式(FCDS)和具有并行性的交替组显(AGE)迭代方法相结合；兼顾了稳定性，计算精度及并行性能．针对不同的Raleigh数和Prandtl数，对方腔内稳态自然对流进行了数值模拟，并将数值结果同前人结果进行了比较．     

分数阶对流扩散方程的特征有限元方法

讨论非线性分数阶对流扩散方程的特征有限元方法.利用特征线法和分数阶有限元框架,构建一种基于特征方向的全离散有限元格式.模拟物理问题,并在数值上与常规有限元格式进行比较,计算结果表明：该方法能准确地捕捉到控制方程的精确解,即使是在对流效应占优时,也具有稳定性好和逼近精度高等特征.     

对流扩散方程的一些单调性差分格式

本文分析了逆风格式、格式和修正Dennis格式随网格Reynolds数变化的性质,构造了相应的半隐差分格式,它们具有无条件稳定性和无条件单调性。数值例子说明这些格式可以计算高Reynolds的定态流动问题。     

统一的对流扩散型可压缩流体力学方程与解法

流体力学的动量方程、能量方程、湍动能方程和耗散方程都具有对流扩散方程的形式,但连续方程却不是对流扩散型的。对于可压缩问题,本文通过合理的数学推导,不作任何近似、假定与简化,得到一个全新的连续方程形式．该连续方程以压力为未知变量,并具有对流扩散型形式,使得所有的流体动力学方程组都具有完全统一的方程形式,给出了这种三维对流扩散方程组的有限精确差分计算格式。对流体力学的进一步发展具有一定意义．     

求解非定常不可压N-S方程的预处理方法

应用预处理技术,对不可压非定常N-S方程使用双时间推进法求解.当沿物理时间层推进时,连续性方程和动量方程沿伪时间方向使用隐式线Gauss-Seidel迭代法求解,对流项采用三阶迎风差分法离散.通过对不同Reynolds数、不同深宽比下非定常驱动腔内流动的模拟,数值研究了预处理法计算非定常不可压粘性流动的收敛特性,分析了沿伪时间层的迭代收敛速度对流场Reynolds数的依赖特征.     

非定常对流扩散方程的高精度多重网格方法

由已有的求解定常对流扩散方程的高阶紧致差分格式出发,直接推导出了数值求解非定常对流扩散方程的一种高阶隐式紧致差分格式,其时间为二阶精度,空间为四阶精度,并且是无条件稳定的。为了加快传统迭代法在求解隐格式时在每一个时间步上的迭代收敛速度,采用了多重网格加速技术。数值实验结果验证了本文方法的高阶精度、高效性及高稳定性。     

三维对流扩散方程非等距网格上的四阶紧致格式及其多重网格方法

提出了数值求解三维变系数对流扩散方程非等距网格上的四阶精度19点紧致差分格式,为了提高求解效率,采用多重网格方法求解高精度格式所形成的大型代数方程组。数值实验结果表明本文方法对于不同的网格雷诺数问题,在精确性、稳定性和减少计算工作量方面均明显优于7点中心差分格式。     

求解对流扩散方程的四种差分格式的比较

利用对流扩散方程，在边界和参数存在随机扰动的情况下，考察四种差分格式的优劣，为求 解对流扩散方程提供一种可靠的差分格式，并得到通过空间加密网格的方法可以控制边界、 参数随机影响的结论. 关键词： 对流扩散方程 差分格式 随机扰动     

Three-Step Predictor-Corrector of Exponential Fitting Method for Nonlinear Schroedinger Equations

We develop the three-step explicit and implicit schemes of exponential fitting methods. We use the three- step explicit exponential fitting scheme to predict an approximation, then use the three-step implicit exponential fitting scheme to correct this prediction. This combination is called the three-step predictor-corrector of exponential fitting method. The three-step predictor-corrector of exponential fitting method is applied to numerically compute the coupled nonlinear Schroedinger equation and the nonlinear Schroedinger equation with varying coefficients. The numerical results show that the scheme is highly accurate.     

摄动有限体积法重构近似高精度的意义

研讨有限体积(FV)方法重构近似高精度的作用问题.FV方法中积分近似采用中点规则为二阶精度时,重构近似高精度(精度高于二阶)的意义和作用是一个有争议的问题.利用数值摄动技术[1,2]构造了标量输运方程的积分近似为二阶精度、重构近似为任意阶精度的迎风型和中心型摄动有限体积(PFV)格式.迎风PFV格式无条件满足对流有界准则(CBC),中心型PFV格式为正型格式,两者均不会产生数值振荡解.利用PFV格式求解模型方程的数值结果表明:与一阶迎风和二阶中心格式相比,PFV格式精度高、对解的间断分辨率高、稳定性好、雷诺数的适用范围大,数值地"证实"重构近似高精度和PFV格式的实际意义和好处.     

On the magnetic properties of conjugated molecules

Recent criticisms of the gauge factors usually employed in the ‘test-dipole’ method for the calculation of ‘ring current’ chemical shifts in conjugated molecules, are discussed. It is shown that, in a simple semi-empirical scheme of the London-McWeeny type, insertion of a dipole contribution into the vector potential appearing in the gauge factor, whilst having no effect on the calculated ‘ring current’ intensities, is algebraically analogous (and, at large distances from ring centres, numerically equivalent) to estimating the secondary field at the origin due to a set of classical line currents, as discussed originally by Salem; these ‘line currents’ are of the same magnitude as the quantum-mechanical ‘bond currents’ implicit in the ‘ring currents’ calculated using the simpler gauge factors originally due to London, but their contributions to the secondary magnetic field experienced by the peripheral protons, are estimated classically. Extensive numerical comparison is made between experimentally-observed proton chemical shifts in some conjugated hydrocarbons, and secondary fields estimated by this semi-classical formalism, and its predictions are found to correlate as well with experiment as do those of the original McWeeny approach. It is concluded that any further illegitimacy involved in the procedure of inserting a dipole contribution into the gauge factor, is evidently quite simply compensated for, numerically, by an appropriate empirical parametrization. Such empirical parametrizations are also thought to absorb errors due to all the other various approximations of the ‘ring current’ theories (with apparently unwarranted efficiency), and they should, therefore, be treated with more scepticism than has previously been thought necessary.     

Numerical solution of the one-dimensional Burgers’ equation: Implicit and fully implicit exponential finite difference methods

This paper describes two new techniques which give improved exponential finite difference solutions of Burgers’ equation. These techniques are called implicit exponential finite difference method and fully implicit exponential finite difference method for solving Burgers’ equation. As the Burgers’ equation is nonlinear, the scheme leads to a system of nonlinear equations. At each time-step, Newton’s method is used to solve this nonlinear system. The results are compared with exact values and it is clearly shown that results obtained using both the methods are precise and reliable.     

Different time slices for different degrees of freedom in Feynman path integration

A general scheme is presented for using different numbers of ‘time slices’ for different degrees of freedom in a path integral evaluation of the Boltzmann operator for a large molecular system. This will be particularly useful, for example, in evaluating the ‘quantum instanton’ rate constant [cf. W.H. Miller, Y. Zhao, M. Ceotto, S. Yang. J. Chem. Phys., 119, 1329 (2003)] for H atom transfer reactions, or any applications involving atoms with largely differing masses.     

Disappearance of time integrals of exact memory functions in time-convolution generalized master equations

Memory functions in time-convolution Generalized Master Equations (GME) for probabilities of finding a general system (interacting by a general coupling with a true thermodynamic bath) in individual states are considered without resorting to any approximation. After taking the thermodynamic bath limit, time integrals from zero to infinite times of the memories are considered. It is argued that these integrals entering, e.g., the usual naive Markov approximation converting GME the Pauli master (PME) equations are exactly zero. This implies long-time tails of memories (unobtainable by perturbational expansions) and slower-than-exponential long-time asymptotics of relaxation.     

Band-gap fluctuations in amorphous semiconductors

The exponential absorption tails of amorphous semiconductors are described by integrating the band-to-band absorption over an exponential distribution of band-gap. This requires that the tail states are derived from the band states, and are therefore not highly localised. We show that the fluctuations required by the absorption predict the principal features of the intrinsic 1.4eV luminescence of a-Si:H. The origin of the fluctuations is attributed to ‘frozen’ phonons which constitute the amorphous short-range disorder.     

Structure-preserving algorithms for the Duffing equation

In this paper, the dissipative and the forced terms of the Duffing equation are considered as the perturbations of nonlinear Hamiltonian equations and the perturbational effect is indicated by parameter ε. Firstly, based on the gradient- Hamiltonian decomposition theory of vector fields, by using splitting methods, this paper constructs structure-preserving algorithms （SPAs） for the Duffing equation. Then, according to the Liouville formula, it proves that the Jacobian matrix determinants of the SPAs are equal to that of the exact flow of the Duffing equation. However, considering the explicit Runge Kutta methods, this paper finds that there is an error term of order p＋l for the Jacobian matrix determinants. The volume evolution law of a given region in phase space is discussed for different algorithms, respectively. As a result, the sum of Lyapunov exponents is exactly invariable for the SPAs proposed in this paper. Finally, through numerical experiments, relative norm errors and absolute energy errors of phase trajectories of the SPAs and the Heun method （a second-order Runge-Kutta method） are compared. Computational results illustrate that the SPAs are evidently better than the Heun method when e is small or equal to zero.     

A cluster expansion for stochastic lattice fields

A Langevin equation of Landau-Ginzburg type for the stochastic dynamics of a scalar field on a lattice is studied. A cluster expansion is developed for this problem which converges for large mass. As a consequence, one establishes uniformly in the volume: (a) exponential decay of correlations in space and time, and (b) exponential approach to equilibrium for a class of nearby initial distributions.