A partial Hamiltonian approach for current value Hamiltonian systems

We develop a partial Hamiltonian framework to obtain reductions and closed-form solutions via first integrals of current value Hamiltonian systems of ordinary differential equations (ODEs). The approach is algorithmic and applies to many state and costate variables of the current value Hamiltonian. However, we apply the method to models with one control, one state and one costate variable to illustrate its effectiveness. The current value Hamiltonian systems arise in economic growth theory and other economic models. We explain our approach with the help of a simple illustrative example and then apply it to two widely used economic growth models: the Ramsey model with a constant relative risk aversion (CRRA) utility function and Cobb Douglas technology and a one-sector AK model of endogenous growth are considered. We show that our newly developed systematic approach can be used to deduce results given in the literature and also to find new solutions.     

多元教学模式在分析化学教学中的应用探索

构建了以培养学生主动学习为中心,以能力提升为核心的分析化学多元教学模式,并探索了适应多元教学模式的学业评价机制的建立。     

Detailed parametric design methodology for hydrodynamics of liquid–solid circulating fluidized bed using design of experiments

A design-of-experiments methodology is used to develop a statistical model for the prediction of the hydrodynamics of a liquid–solid circulating fluidized bed. To illustrate the multilevel factorial design approach, a step by step methodology is taken to study the effects of the interactions among the independent factors considered on the performance variables. A multilevel full factorial design with three levels of the two factors and five levels of the third factor has been studied. Various statistical models such as the linear, two-factor interaction, quadratic, and cubic models are tested. The model has been developed to predict responses, viz., average solids holdup and solids circulation rate. The validity of the developed regression model is verified using the analysis of variance. Furthermore, the model developed was compared with an experimental dataset to assess its adequacy and reliability. This detailed statistical design methodology for non-linear systems considered here provides a very important tool for design and optimization in a cost-effective approach.     

Deciphering the catalytic amino acid residues of l-2-haloacid dehalogenase (DehL) from Rhizobium sp. RC1: An in silico analysis

The l-2-haloacid dehalogenases (EC 3.8.1.2) specifically cleave carbon-halogen bonds in the L-isomers of halogenated organic acids. These enzymes have potential applications for the bioremediation and synthesis of various industrial products. One such enzyme is DehL, the l-2-haloacid dehalogenase from Rhizobium sp. RC1, which converts the L-isomers of 2-halocarboxylic acids into the corresponding D-hydroxycarboxylic acids. However, its catalytic mechanism has not been delineated, and to enhance its efficiency and utility for environmental and industrial applications, knowledge of its catalytic mechanism, which includes identification of its catalytic residues, is required. Using ab initio fragment molecular orbital calculations, molecular mechanics Poisson-Boltzmann surface area calculations, and classical molecular dynamic simulation of a three-dimensional model of DehL-l-2-chloropropionic acid complex, we predicted the catalytic residues of DehL and propose its catalytic mechanism. We found that when Asp13, Thr17, Met48, Arg51, and His184 were individually replaced with an alanine in silico, a significant decrease in the free energy of binding for the DehL-l-2-chloropropionic acid model complex was seen, indicating the involvement of these residues in catalysis and/or structural integrity of the active site. Furthermore, strong inter-fragment interaction energies calculated for Asp13 and L-2-chloropropionic acid, and for a water molecule and His184, and maintenance of the distances between atoms in the aforementioned pairs during the molecular dynamics run suggest that Asp13 acts as the nucleophile and His184 activates the water involved in DehL catalysis. The results of this study should be important for the rational design of a DehL mutant with improved catalytic efficiency.     

A Q2Q1 finite element/level‐set method for simulating two‐phase flows with surface tension

A Q2Q1 (quadratic velocity/linear pressure) finite element/level‐set method was proposed for simulating incompressible two‐phase flows with surface tension. The Navier–Stokes equations were solved using the Q2Q1 integrated FEM, and the level‐set variable was linearly interpolated using a ‘pseudo’ Q2Q1 finite element when calculating the density and viscosity of a fluid to avoid an unbounded density/viscosity. The advection of the level‐set function was calculated through the Taylor–Galerkin method, and the direct approach method is employed for reinitialization. The proposed method was tested by solving several benchmark problems including rising bubbles exhibiting a large density difference and the surface tension effect. The numerical results of the rising bubbles were compared with the existing results to validate the benchmark quantities such as the centroid, circularity, and rising velocity. Furthermore, we focused our attention mainly on mass conservation and time‐step. We observed that the present method represented a convergence rate between 1.0 and 1.5 orders in terms of mass conservation and provided more stable solutions even when using a larger time‐step than the critical time‐step that was imposed because of the explicit treatment of surface tension. Copyright © 2011 John Wiley & Sons, Ltd.     

A method for water well regeneration based on shock waves and ultrasound

The regeneration of water wells is an urgent problem nowadays, when drilling of new wells becomes more and more expensive. Formation damage leads to a reduction of the formation's permeability and/or pore volume which in turn inhibits the ability of the water to flow from the reservoir formation into the wellbore. A new technology that uses high-power ultrasound to remove formation damage of water wells has been developed. The effectiveness of regeneration of wells can be enhanced if ultrasound and shockwaves are used during the same treatment. It was shown by computer modelling, that the two methods have different depths of impact. Whereas the ultrasonic method has a strong impact on the area of the filter tube, the impact of the shock waves is focused on the gavel pack, the wall of the well and the adjacent aquifer. A shockwave treatment, which is normally more effective due to larger impact zone, needs to be followed by ultrasonic treatment in order to facilitate the removal of the detached deposits. These theoretical assumptions were confirmed by field tests on two wells. The use of the method leaded to an increase of the production by 40% and 109% respectively.     

Symmetry Analysis of Nonlinear Incompressible Non-Hydrostatic Boussinesq Equations

The symmetries of the （2＋1）-dimensional nonlinear incompressible non-hydrostatic Boussinesq （INHB） equations, which describe the atmospheric gravity waves （GWs）, are researched in this paper. The Lie symmetries and the corresponding reductions are obtained by means of classical Lie group approach. Calculation shows the INHB equations are invariant under some Galilean transformations, scaling transformations, and space-time translations. The symmetry reduction equations and similar solutions of the INHB equations are proposed.     

Developing a unified FVE‐ALE approach to solve unsteady fluid flow with moving boundaries

In this study, an arbitrary Lagrangian–Eulerian (ALE) approach is incorporated with a mixed finite‐volume–element (FVE) method to establish a novel moving boundary method for simulating unsteady incompressible flow on non‐stationary meshes. The method collects the advantages of both finite‐volume and finite‐element (FE) methods as well as the ALE approach in a unified algorithm. In this regard, the convection terms are treated at the cell faces using a physical‐influence upwinding scheme, while the diffusion terms are treated using bilinear FE shape functions. On the other hand, the performance of ALE approach is improved by using the Laplace method to improve the hybrid grids, involving triangular and quadrilateral elements, either partially or entirely. The use of hybrid FE grids facilitates this achievement. To show the robustness of the unified algorithm, we examine both the first‐ and the second‐order temporal stencils. The accuracy and performance of the extended method are evaluated via simulating the unsteady flow fields around a fixed cylinder, a transversely oscillating cylinder, and in a channel with an indented wall. The numerical results presented demonstrate significant accuracy benefits for the new hybrid method on coarse meshes and where large time steps are taken. Of importance, the current method yields the second‐order temporal accuracy when the second‐order stencil is used to discretize the unsteady terms. Copyright © 2009 John Wiley & Sons, Ltd.     

Application of Chitosan and Its Derivatives in Analytical Chemistry: A Mini-Review

Recent progress in the application of chitosan and its derivatives in analytical chemistry, especially their application in the field of separation science including as capillary coating materials, chromatographic column fillings, and adsorption materials, during the past 8 years is reviewed.     

LiCoO2电池正极微结构重构及有效传输系数预测

采用Monte Carlo方法重构了LiCoO2电池正极的三维微结构,重构单元的特征尺寸为几十纳米量级,从而得到了明确区分活性材料、固体添加物以及孔相(电解液)的微结构.通过对重构电极的特征化分析,得到了微结构中特定相的连通性和扭曲率、组分体积分数的空间分布、比表面积、孔径分布等特征信息.采用D3Q15格子Boltzmann模型(LBM)计算了该重构电极的有效热导率、电解液(或固相)的有效传输系数.同时发现,与随机行走方法以及Bruggemann关系式计算获得的扭曲率数值相比,LBM预测值更可靠.