Structures,energetics and vibrational spectra of (H2O)32 clusters: a journey from model potentials to correlated theory

Empirical model potentials are found to be very useful for generating most competitive minima of large water clusters, whereas correlated (e.g. second order-Møller–Plesset perturbation (MP2) theory or higher) calculations are necessary for predicting their accurate energetics and vibrational features. The present study reports the structures and energetics of (H₂O)₃₂ clusters at MP2 level using aug-cc-pvDZ basis set, starting with low-lying structures generated from model potentials. Such high-end and accurate calculations are made feasible by the cost-effective fragment-based molecular tailoring approach (MTA) in conjunction with the grafting procedure. The latter is found to yield electronic energies with a sub-millihartree accuracy with reference to their full calculation counterparts. The vibrational spectra of nine low-lying (H₂O)₃₂ isomers are obtained from the corresponding MTA-based Hessian matrix. All these low-lying isomers show almost similar spectral features, which are in fair agreement with the experiment. The experimental spectrum of (H₂O)₃₂ is thus better understood from the vibrational features of this set of very closely spaced isomers. The present case study of (H₂O)₃₂ clearly demonstrates the efficacy in obtaining accurate structures, energetics and spectra at correlated level of theory by combining model potential-based structures with fragmentation methods.     

Multiple solutions for a modified Kirchhoff‐type equation in RN

In this paper, we study the following modified Kirchhoff‐type equations of the form: where a > 0, b ≥ 0, and . Under appropriate assumptions on V (x) and h(x,u), some existence results for positive solutions, negative solutions, and sequence of high energy solutions are obtained via a perturbation method. Copyright © 2014 John Wiley & Sons, Ltd.     

求解非线性刚性初值问题的隐显线性多步方法的误差分析

隐显线性多步方法由隐式线性多步方法和显式线性多步法组合而成.本文主要讨论求解满足单边Lipschitz条件的非线性刚性初值问题和一类奇异摄动初值问题的隐显线性多步方法的误差分析.最后,由数值例子验证了所获的理论结果的正确性及方法处理这两类问题的有效性.     

二维热传导方程源强识别反问题的数值求解

本文研究了一类含有时间变量热源的二维热传导方程.利用有限元方法给出了数值求解过程,并在已知热源位置的前提下,根据某点的温度观测值,利用插值方法,将源强识别问题转化为参数反演问题,通过微分进化方法结合最佳摄动量法对源强识别反问题进行了数值模拟,结果表明所提出的方法是可行有效的.     

Scaled discrete derivatives of singularly perturbed elliptic problems

Numerical approximations to the solution of a singularly perturbed elliptic convection–diffusion problem in two space dimensions are generated using a monotone finite difference operator on a tensor product of piecewise‐uniform Shishkin meshes. The bilinear interpolants of these numerical approximations are parameter‐uniformly convergent to the solution of the continuous problem, in the pointwise maximum norm. In this article, discrete approximations to the first derivatives of the solution are shown to be globally first‐order (up to logarithmic factors) uniformly convergent, when the errors are scaled within the analytical layers of the continuous problem. Numerical results are presented to illustrate the theoretical error bounds established in an appropriated weighted C¹–norm. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 225–252, 2015     

Sensitivity analysis of nondifferentiable sums of singular values of rectangular matrices

Let K(x) be an s-by-r rectangular matrix depending on a parameter x ε E and denote by g(x) the sum of its m largest singular values (1 ≤ m ≤ Min{s,r}). If K(x) depends affinely on x, then g is a nondifferentiable convex function. In this paper we consider first the affine case and give some formulas for the conjugate, subdifferential, and ε-subdifferential of g. These formulas are then used to obtain perturbation bounds for g(x). We study next the nonaffine case and discuss some questions related with the regularity, generalized subdifferentiability, and directional differentiability of g.     

双曲矩阵分解修正问题的一些结果

This paper considers the updating problem of the hyperbolic matrix factorizations. The sufficient conditions for the existence of the updated hyperbolic matrix factorizations are first provided. Then, some differential inequalities and first order perturbation expansions for the updated hyperbolic factors are derived. These results generalize the corresponding ones for the updating problem of the classical QR factorization obtained by Jiguang SUN.     

Equation of state for aqueous electrolyte systems based on the semirestricted non-primitive mean spherical approximation

The semirestricted non-primitive mean spherical approximation (npmsa) is used in combination with the PC-SAFT equation of state to model completely dissociating aqueous alkali halide systems. The salts are described using ion-specific parameters from tables and correlations. Upon analyzing aqueous electrolyte systems at infinite dilution of the salt it was concluded that for the arithmetic mean ion diameter of anion and cation, the semirestricted npmsa contribution gives no reliable results. Therefore, this parameter is adjusted in this work. The model was applied to aqueous alkali halide systems up to the solubility limit at T = 298.15 K. Mean ionic activity coefficients and osmotic coefficients were correlated with good results. The model was subsequently applied to temperatures up to T = 373.15 K and compared to liquid densities and to system pressures up to the solubility limit of the salts in water. The agreement between experimental data and the proposed equation of state is satisfactory for the liquid densities and excellent in case of the system pressures.     

Dynamical perturbations and critical phenomena in Gauss–Bonnet AdS black holes

We investigate the perturbations of charged scalar field in 5-dimensional Gauss–Bonnet AdS black hole backgrounds. From the perturbation behaviors we obtain the objective picture on how the high curvature influences the spacetime perturbation and the condensation of the scalar hair. The high curvature effects can also be read from the linear response function such as the susceptibility and the correlation length, when the system approaches the critical point. We find that the Gauss–Bonnet term does not affect the critical exponents of the system and they still take the mean-field values.     

Robust SMES controller design for stabilization of inter-area oscillation considering coil size and system uncertainties

It is well known that the superconducting magnetic energy storage (SMES) is able to quickly exchange active and reactive power with the power system. The SMES is expected to be the smart storage device for power system stabilization. Although the stabilizing effect of SMES is significant, the SMES is quite costly. Particularly, the superconducting magnetic coil size which is the essence of the SMES, must be carefully selected. On the other hand, various generation and load changes, unpredictable network structure, etc., cause system uncertainties. The power controller of SMES which is designed without considering such uncertainties, may not tolerate and loses stabilizing effect. To overcome these problems, this paper proposes the new design of robust SMES controller taking coil size and system uncertainties into account. The structure of the active and reactive power controllers is the 1st-order lead-lag compensator. No need for the exact mathematical representation, system uncertainties are modeled by the inverse input multiplicative perturbation. Without the difficulty of the trade-off of damping performance and robustness, the optimization problem of control parameters is formulated. The particle swarm optimization is used for solving the optimal parameters at each coil size automatically. Based on the normalized integral square error index and the consideration of coil current constraint, the robust SMES with the smallest coil size which still provides the satisfactory stabilizing effect, can be achieved. Simulation studies in the two-area four-machine interconnected power system show the superior robustness of the proposed robust SMES with the smallest coil size under various operating conditions over the non-robust SMES with large coil size.