分析化学中四种容量分析法的归纳与比较

对分析化学中的四种容量分析方法进行了归纳和比较,从滴定的可行性、终点误差的计算公式、指示剂的作用原理、突跃范围及影响因素等方面比较其异同点,推导了各种滴定方法突跃范围的计算公式.     

Some practical aspects of free energy calculations from molecular dynamics simulation

In this work, we address two critical aspects of calculation of the free energy differences in molecular systems from molecular simulations. The first aspect involves checking whether the calculated free energy difference depends significantly on the extent of perturbation used for accomplishment of a given transformation. The second aspect of interest is to verify if the sampling errors in calculating the free energy differences between the wild-type molecule and a mutated one in its free state and in a complex are similar, or not, for a finite-length dynamic simulation. The reliability of the free energy estimates obtained from molecular simulations using thermodynamic cycles depends in part on this fact. For investigating these aspects, we use a self-transformation scheme in which a transformation of a part of a molecular system into itself is considered. We perform MD simulations of DNA fragments in which a part of a specific base is subjected to such a self-transformation. Results indicate that the estimated free energy differences do not depend significantly on the extent of perturbation used to achieve the transformation. Interestingly, the variation in the cumulative free energy difference, ΔA, with the coupling parameter, λ, depends significantly on the extent of perturbation. We examine the physical basis of the observed nature of the variation of the accumulated free energy difference, ΔA, against the λ value in the case of a self-transformation. In a thermodynamic cycle, the sampling errors due to the finite-length simulation for the molecular system are found to be similar to each other for the two perturbations (free and in a complex) justifying the use of such approach in calculating ΔΔA in molecular complexes. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 877–885, 1999     

Hilbert空间中的广义松弛上强制变分不等式组

主要利用三步投影方法模型讨论了带误差估计的广义非线性上强制变分不等式组的逼近解及其收敛性,所得到结果推广和改进了一系列最新结果.     

Global error estimation based on the tolerance proportionality for some adaptive Runge–Kutta codes

Modern codes for the numerical solution of Initial Value Problems (IVPs) in ODEs are based in adaptive methods that, for a user supplied tolerance δ$\delta$, attempt to advance the integration selecting the size of each step so that some measure of the local error is ?δ$?\delta$. Although this policy does not ensure that the global errors are under the prescribed tolerance, after the early studies of Stetter [Considerations concerning a theory for ODE-solvers, in: R. Burlisch, R.D. Grigorieff, J. Schröder (Eds.), Numerical Treatment of Differential Equations, Proceedings of Oberwolfach, 1976, Lecture Notes in Mathematics, vol. 631, Springer, Berlin, 1978, pp. 188–200; Tolerance proportionality in ODE codes, in: R. März (Ed.), Proceedings of the Second Conference on Numerical Treatment of Ordinary Differential Equations, Humbold University, Berlin, 1980, pp. 109–123] and the extensions of Higham [Global error versus tolerance for explicit Runge–Kutta methods, IMA J. Numer. Anal. 11 (1991) 457–480; The tolerance proportionality of adaptive ODE solvers, J. Comput. Appl. Math. 45 (1993) 227–236; The reliability of standard local error control algorithms for initial value ordinary differential equations, in: Proceedings: The Quality of Numerical Software: Assessment and Enhancement, IFIP Series, Springer, Berlin, 1997], it has been proved that in many existing explicit Runge–Kutta codes the global errors behave asymptotically as some rational power of δ$\delta$. This step-size policy, for a given IVP, determines at each grid point _tn$t_n$ a new step-size _hn+1=h(_tn;δ)$h_{n+1}=h(t_n;\delta )$ so that h(t;δ)$h(t;\delta )$ is a continuous function of t$t$.     

Harnack inequalities for SDEs driven by subordinate Brownian motions

By using regularization approximations of the underlying subordinator and a gradient estimate approach, the dimension-independent Harnack inequalities are established for the inhomogeneous semigroup associated with a class of SDEs with Lévy noise containing a subordinate Brownian motion. Our estimates in Harnack type inequalities improve the corresponding ones in the recent paper by Wang and Wang (2014) [10].     

A semilocal convergence result for Newton’s method under generalized conditions of Kantorovich

From Kantorovich’s theory we establish a general semilocal convergence result for Newton’s method based fundamentally on a generalization required to the second derivative of the operator involved. As a consequence, we obtain a modification of the domain of starting points for Newton’s method and improve the a priori error estimates. Finally, we illustrate our study with an application to a special case of conservative problems.     

Efficient statistical inference for partially nonlinear errors-in-variables models

In this paper, we consider the partially nonlinear errors-in-variables models when the non- parametric component is measured with additive error. The profile nonlinear least squares estimator of unknown parameter and the estimator of nonparametric component are constructed, and their asymptotic properties are derived under general assumptions. Finite sample performances of the proposed statistical inference procedures are illustrated by Monte Carlo simulation studies.     

基于错误矩阵方程的解决城市交通拥堵决策研究

针对解决城市交通拥堵决策问题,首先给出了错误优化矩阵的概念,在此基础上引出错误矩阵方程的概念,利用消错理论中的错误优化矩阵方程,从错误优化的角度来研究并解决城市交通拥堵的决策方法.相应结合实际状况给出当前状态矩阵,从而进行下一步的求解,步步推理获得了决策人满意的方案集,为决策者提供最优建议.