雷诺应力对平均和脉动压力影响的数值模拟

采用增加雷诺应力边界条件方法考察了雷诺应力对流场的影响。当雷诺应力边界条件存在时,流场内平均和脉动压力的变化体现了雷诺应力的影响。本文首先在没有雷诺应力边界条件和有雷诺应力边界条件的情况下得到TTU低矮建筑标准模型表面的平均压力系数,结果表明:考虑雷诺应力可使建筑物表面的平均压力系数的绝对值增大。本文还利用Selvam提出的脉动压力系数数学模型,计算了TTU模型表面的脉动压力系数,并对计算结果进行了分析。     

Maximizing the mean subtree order

This article focuses on properties and structures of trees with maximum mean subtree order in a given family; such trees are called optimal in the family. Our main goal is to describe the structure of optimal trees in and , the families of all trees and caterpillars, respectively, of order . We begin by establishing a powerful tool called the Gluing Lemma, which is used to prove several of our main results. In particular, we show that if is an optimal tree in or for , then every leaf of is adjacent to a vertex of degree at least . We also use the Gluing Lemma to answer an open question of Jamison and to provide a conceptually simple proof of Jamison's result that the path has minimum mean subtree order among all trees of order . We prove that if is optimal in , then the number of leaves in is and that if is optimal in , then the number of leaves in is . Along the way, we describe the asymptotic structure of optimal trees in several narrower families of trees.     

三次Gauss和及二项指数和的混合均值

我们用三角和的性质研究一类三次Gauss和与两项指数和混合均值的计算问题,并给出一个精确的计算公式.     

On the inclusion of collisional correlations in quantum dynamics

We present a formalism to describe collisional correlations responsible for thermalization effects in finite quantum systems. The approach consists in a stochastic extension of time dependent mean field theory. Correlations are treated in time dependent perturbation theory and loss of coherence is assumed at some time intervals allowing a stochastic reduction of the correlated dynamics in terms of a stochastic ensemble of time dependent mean-fields. This theory was formulated long ago in terms of density matrices but never applied in practical cases because of its complexity. We propose here a reformulation of the theory in terms of wave functions and use a simplified 1D model of cluster and molecules allowing to test the theory in a schematic but realistic manner. We illustrate the performance in terms of several observables, in particular global moments of the density matrix and single particle entropy built on occupation numbers. The occupation numbers remain fixed in time dependent mean-field propagation and change when evaluating the correlations, then taking fractional values. They converge asymptotically towards Fermi distributions which is a clear indication of thermalization.     

Ion Pairing Kinetics Does not Necessarily Follow the Eigen-Tamm Mechanism

The most recognized and employed model of the solvation equilibration in the ionic solutions was proposed by Eigen and Tamm, in which there are four major states for an ion pair in the solution： the completely solvated state, 2SIP （double solvent separate ion pair）, SIP （single solvent separate ion pair）, and CIP （contact ion pair）. Eigen and Tamm suggested that the transition from SIP to CIP is always the slowest step during the whole pairing process, due to a high free energy barrier between these two states. We carried out a series of potential of mean force calculations to study the pairing free energy profiles of two sets of model mono- atomic 1：1 ion pairs 2.0：x and x：2.0. For 2.0：x pairs the free energy barrier between the SIP and CIP states is largely reduced due to the salvation shell water structure. For these pairs the SIP to CIP transition is thus not the slowest step in the ion pair formation course. This is a deviation from the Eigen-Tamm model.     

Water PMF for predicting the properties of water molecules in protein binding site

Water is an important component in living systems and deserves better understanding in chemistry and biology. However, due to the difficulty of investigating the water functions in protein structures, it is usually ignored in computational modeling, especially in the field of computer‐aided drug design. Here, using the potential of mean forces (PMFs) approach, we constructed a water PMF (wPMF) based on 3946 non‐redundant high resolution crystal structures. The extracted wPMF potential was first used to investigate the structure pattern of water and analyze the residue hydrophilicity. Then, the relationship between wPMF score and the B factor value of crystal waters was studied. It was found that wPMF agrees well with some previously reported experimental observations. In addition, the wPMF score was also tested in parallel with 3D‐RISM to measure the ability of retrieving experimentally observed waters, and showed comparable performance but with much less computational cost. In the end, we proposed a grid‐based clustering scheme together with a distance weighted wPMF score to further extend wPMF to predict the potential hydration sites of protein structure. From the test, this approach can predict the hydration site at the accuracy about 80% when the calculated score lower than ?4.0. It also allows the assessment of whether or not a given water molecule should be targeted for displacement in ligand design. Overall, the wPMF presented here provides an optional solution to many water related computational modeling problems, some of which can be highly valuable as part of a rational drug design strategy. © 2012 Wiley Periodicals, Inc.     

基于CA和LS-SVM的TE过程多模型建模

针对TE化工过程高度非线性、复杂性的特点,本文提出了一种基于相关分析和最小二乘支持向量机对TE过程进行多模型建模方法,以提高模型性能。首先对TE过程采用相关分析法划分为3个子系统,对每个子系统分别采用基于C-均值聚类的最小二乘支持向量机建模和基于k均值聚类的最小二乘支持向量机多模型建模。实验表明,基于K-均值聚类的多模型建模能简化计算、提高模型精度、并且能更好的预测模型输出。     

基于非对称漂移双gamma跳-扩散过程的创新幂型期权定价模型

针对假设股价的对数收益率布朗运动在期权定价时产生的无法解释股价对数收益率的尖峰厚尾和序列相关性的缺陷,采用了Zhang提出的非对称漂移双gamma跳-扩散过程来描述资产(股价)的对数收益率运动形态(该过程是kou提出的双指数跳-扩散过程的推广),并利用Esscher风险中性变换,研究了幂型期权的定价公式.还设计了两种创新的幂型期权,在非对称漂移双gamma跳-扩散过程下给出了相应的定价公式.     

基于层次分析法的企业网络舆情危机应对评价研究

网络舆情危机应对评价是企业在新的舆论背景下研究危机应对的重点.采用定量和定性分析有机结合的层次分析法确定指标体系及权重,给出了企业网络舆情危机应对评价的步骤,并进行了评价验证.该评价体系为相关单位网络舆情危机应对评价提供一定的参考和指导.