Toxicity （-lgEC50） Measurement of the Fluorobenzene Derivants against Vibrio Qinghaiensis （Q67） and Their 2D,3D-QSAR Study

Toxicities (-lgEC50) of 16 fluorobenzene derivants against vibrio qinghaiensis (Q67) were measured systematically,and their quantum chemistry parameters were calculated at the B3LYP/6-311G** level. Based on the experimental toxicity data and quantum chemistry parameters,2D-QSAR model was proposed,which was validated by variance inflation factors (VIF),t-value and cross-validation method. At the mean time,comparative molecular force field (CoMFA) based on molecular simulation was used to investigate the toxicity of fluorobenzene derivants. Furthermore,the intoxicating mechanism of fluorobenzene derivants was discussed. To our interest,2D-QSAR and CoMFA models exhibit good prediction ability,with which the toxicity of similar compounds can be predicted. Finally,toxicities (-lgEC50) of 12 fluorobenzene derivants against vibrio qinghaiensis (Q67) were predicted with these models.     

三维有序大孔交联聚苯乙烯的功能化及其吸附性能

本研究采用二氧化硅胶体晶模板法制备了孔径为890nm的三维有序大孔交联聚苯乙烯(3DOMCLPS),通过亲核取代反应将亲水性悬臂(二缩三乙二醇,TEG)接枝到3DOMCLPS孔壁,利用TEG另一端的活性羟基,将2-巯基苯并噻唑(MBZ)引入到TEG链段末端.利用红外光谱及元素分析对产物进行了表征.扫描电镜分析表明功能化后的3DOMCLPS保留了结构有序、孔与孔之间相互连通的微观结构特点.测定了该功能化3DOMCLPS对Ag+和Hg2+离子的饱和吸附容量,饱和吸附容量分别为0.78和0.39mmol/g.研究了不同温度下的吸附动力学,相互连通的有序大孔结构有利于引入长链亲水性悬臂,促进孔内外的物质交换.     

Dissection of the Zipping-and-Assembly Mechanism for Folding of Model Proteins

Zipping-and-assembly mechanism （ZAM） is a new mechanism describing the kinetics of protein folding. To dissect the validity of this mechanism for various protein-like systems, a prediction test based on three-dimensional HP lattice models is carried out. It is found that only the native structures of a part of protein-like models could be predicted with a ZAM-based method. The detailed comparisons between the model proteins which are predicted or failed with the ZAM-based method suggest that the ZAM is likely to be applicable for the model proteins with the weak hydrophobicity, the low contact order for native conformations, and the large separation between the energies of native state and denatured states. These observations bring us more information about the protein-like systems for which the ZAM could be applied.     

A GHOST FLUID BASED FRONT TRACKING METHOD FOR MULTIMEDIUM COMPRESSIBLE FLOWS

Recent years the modify ghost fluid method （MGFM） and the real ghost fluid method （RGFM） based on Riemann problem have been developed for multimedium compressible flows. According to authors, these methods have only been used with the level set technique to track the interface. In this paper, we combine the MCFM and the RGFM respectively with front tracking method, for which the fluid interfaces are explicitly tracked by connected points. The method is tested with some one-dimensional problems, and its applicability is also studied. Furthermore, in order to capture the interface more accurately, especially for strong shock impacting on interface, a shock monitor is proposed to determine the initial states of the Riemann problem. The present method is applied to various one- dimensional problems involving strong shock-interface interaction. An extension of the present method to two dimension is also introduced and preliminary results are given.     

反应-扩散方程的熄灭问题

In this article, we consider a reaction-diffusion differential equation with initial value conditions u(x, 0) = 0 on [0, a] and boundary condition ux + αiu = 0 on Γ= {0, a} × (0, T), and the quenching happens for the reaction-diffusion equation.     

具有性能约束的三维布局优化模型的主要性质

本文研究了简化的旋转卫星舱内的三维布局优化问题,建立了一个具有性能约束的三维布局优化模型,给出了其主要性质,并证明了性能目标函数为局部Lipschitz连续函数,且其局部最优解即为全局最优解.     

On self-mapping degrees of <Emphasis Type="Italic">S</Emphasis><Superscript>3</Superscript>-geometry manifolds

In this paper we determined all of the possible self-mapping degrees of the manifolds with S3-geometry, which are supposed to be all 3-manifolds with finite fundamental groups. This is a part of a project to determine all possible self-mapping degrees of all closed orientable 3-manifold in Thurston＇s picture.     

二能级三维氢原子模型中强激光场的谐波发射

在强激光场中三维二能级氢原子模型的基础上, 对其含时Schr\"{o}dinger方程进行了非微扰的数值求解, 得到了激光场的高次谐波谱.     

有限伪反射群的相对不变式的 Poincar\'e级数

Let F be a field with characteristic 0, V = Fn the n-dimensional vector space over F and let G be a finite pseudo-reflection group which acts on V . Let χ ： G→ F＊ be a 1- dimensional representation of G. In this article we show that χ（g） = （detg）α（0 ≤ α ≤ r - 1）, where g ∈ G and r is the order of g. In addition, we characterize the relation between the relative invariants and the invariants of the group G, and then we use Molien’s Theorem of invariants to compute the Poincar′e series of relative invariants.     

Weierstrass Representation for Surfaces in the Three-Dimensional Heisenberg Group

The authors define the Gauss map of surfaces in the three-dimensional Heisenberg group and give a representation formula for surfaces of prescribed mean curvature. Furthermore, a second order partial differential equation for the Gauss map is obtained, and it is shown that this equation is the complete integrability condition of the representation.