齐分子噻吩的中性态和掺杂态的几何结构特性

采用半经验的Austin Model1(AM1)方法，计算了齐分子噻吩聚合物的中性态和带电态的几何结构性质，与中性态相比，带电态下其分子结构表现在C－C键键长发生显著改变，单电荷掺杂导致化子元激发；双电荷掺杂产生双极化子，即使增加链长至16PT，仍在键中产生双极化子而不是两个分立的单极化子；掺杂4个电荷时，会在聚合物中产生两个分离的双极化子。     

齐分子噻吩乙炔的几何结构特性

采用半经验的Austin Model 1(AM1)方法,计算了齐分子Poly(Thienylene Vinylene)(PTV)的中性态和掺杂态的几何结构特性.与中性态相比,带电态下齐分子PTV的几何结构表现在C-C键键长发生显著的变化,单电荷掺杂导致极化子元激发;双电荷掺杂产生双极化子元激发,即使增加链长,仍在链中产生双极化子而不是两个分立的单极化子;掺杂4个电荷时,在齐分子PTV链中产生两个分立的双极化子.     

聚二乙炔(polydiacetylene)的基态及极化子和双极化子激发态

建立了描述基态非简并聚合物聚二乙炔(polydiacetylene)的紧束缚模型. 研究了基态和带电激发态下的电子性质. 发现聚二乙炔基态下具有稳定的二聚化结构, 其能带分为四条子带, 对应于聚二乙炔链的四周期结构. 掺杂电荷时可形成极化子和双极化子非线性元激发, 计算了相应的产生能和束缚能, 发现在不考虑电子-电子Coulomb相互作用的情况下, 双电荷掺杂时产生双极化子比产生两个极化子更加稳定, 在双极化子中晶格畸变对掺杂电荷的定域束缚程度远远大于极化子中.     

齐分子噻吩乙炔的带电态研究

采用半经验Austin Model 1(AM1)方法,计算了齐分子噻吩乙炔带电态的几何结构性质,和中性态相比,由于一维电子-声子相互作用,带电态下其分子结构表现在C-C键长发生显著变化;不同的掺杂电荷方式和掺杂电荷的波函数是限制的波函数还是未限制的波函数,其分子结构的变化形式是不同的,相应地产生不同的元激发,即极化子或双极化子.     

共轭聚合物中的极化子--双极化子掺杂

本文推广原来只适用于描述具有退化基态的 Polyacetylcne链的 Brazovskii-Kirova 模型去描述不具有退化基态的聚二乙炔(Polylia-cetylene)和聚吡咯(Polypyrrolc)中的极化子--双极化子掺杂,计算了这两种聚合物的电子能谱和极化子,双极化子的结合能,计算结果与电子自旋共振实验测量相符合。这样,就朝建立一个描述所有共轭聚合物中的极化子--双极化掺杂的统一的理论前进了一步。     

弱电场下电子极化子与空穴极化子的散射

基于紧束缚的Su-Schrieffer-Heeger（SSH）模型,利用非绝热的动力学方法,研究了弱电场下基态非简并聚合物中电子极化子和空穴极化子的散射．研究发现,体系最终形成一个中性激子态,由于电场力与电声耦合之间的竞争,形成的激子呈现了一个正反极化振荡的现象,体系最终达到一个动态的平衡．     

考虑Rashba效应自组织量子点中极化子性质

在对半导体量子点的研究中考虑自旋一轨道相互作用对极化子基态能量的影响．采用LLP变分的方法研究了电子一声子相互作用．结果表明声子对极化子基态能量起了很重要的作用,而且由于极化子分裂能对极化子基态能量的贡献很大,故在量子点中研究极化子性质时不可忽略极化子分裂能的影响．自旋分裂能随动量增加呈抛物线型增加．随Rashba自旋轨道耦合常数的增加极化子基态能量表现为增加和减少两种截然相反的情况,而两个分裂态中自旋向下的能态更稳定．Rashba效应不可忽略．     

抛物量子线中极化子的性质

研究了抛物量子线中强耦合和弱耦合两种情况下极化子的性质，采用Tokuda改进的线性组合算符法和变分法，在考虑电子与LO声子相互作用情况下，计算了抛物量子线中强耦合和弱耦合两种情况下极化子的基态能量，并对CAF2、CsI、ZnS和GaAs晶体进行了数值计算，结果表明：两种情况下抛物量子线中极化子的基态能量E0都随约束强度w0的增大而增大。     

抛物量子线中极化子的光学声子平均数

采用线性组合算符法和变分法，在考虑电子—LO声子相互作用情况下，分别计算了抛物量子线中强、弱耦合情形下极化子的振动频率和光学声子平均数．数值计算结果表明，两种情况下，光学声子平均数都随耦合强度的增大而增大．强耦合极化子的振动频率和声子平均数随有效受限长度的减小而迅速增大。     

光晶格中多体极化子在Mott绝缘体区域的量子相

极化子是在玻色-爱因斯坦凝聚(BEC)背景下，光晶格中的玻色子与BEC声子库耦合形成的一种准粒子。通过Lang-Firsov变换得到极化子体系的有效哈密顿量，其形式为拓展的玻色-哈伯德模型。在Mott绝缘体区域，通过直接求解体系的哈密顿量得到了单组份极化子在填充数分别为1/2和1/4时的量子相；通过Hartree-Fock近似，进一步得到了双组份极化子在填充数分别为1/2和1/4时体系的量子相。研究预测了单组份和双组份极化子体系可能存在的非平庸量子相。     

Characterization of Ordovician carbonate reservoirs, southeastern Saskatchewan, Canada

The discovery of the prolific Ordovician Red River reservoirs in 1995 in southeastern Saskatchewan was the catalyst for extensive exploration activity which resulted in the discovery of more than 15 new Red River pools. The best yields of Red River production to date have been from dolomite reservoirs. Understanding the processes of dolomitization is, therefore, crucial for the prediction of the connectivity, spatial distribution and heterogeneity of dolomite reservoirs.The Red River reservoirs in the Midale area consist of 3～4 thin dolomitized zones, with a total thickness of about 20 m, which occur at the top of the Yeoman Formation. Two types of replacement dolomite were recognized in the Red River reservoir: dolomitized burrow infills and dolomitized host matrix. The spatial distribution of dolomite suggests that burrowing organisms played an important role in facilitating the fluid flow in the backfilled sediments. This resulted in penecontemporaneous dolomitization of burrow infills by normal seawater. The dolomite in the host matrix is interpreted as having occurred at shallow burial by evaporitic seawater during precipitation of Lake Almar anhydrite that immediately overlies the Yeoman Formation. However, the low δ18O values of dolomited burrow infills (-5.9‰～ -7.8‰, PDB) and matrix dolomites (-6.6‰～ -8.1‰, avg. -7.4‰ PDB) compared to the estimated values for the late Ordovician marine dolomite could be attributed to modification and alteration of dolomite at higher temperatures during deeper burial, which could also be responsible for its 87Sr/86Sr ratios (0.7084～0.7088) that are higher than suggested for the late Ordovician seawaters (0.7078～0.7080). The trace amounts of saddle dolomite cement in the Red River carbonates are probably related to "cannibalization" of earlier replacement dolomite during the chemical compaction.     

An Index mechanism for multi-scale view in spatial databases

There are numerous geometric objects stored in the spatial databases. An importance function in a spatial database is that users can browse the geometric objects as a map efficiently. Thus the spatial database should display the geometric objects users concern about swiftly onto the display window. This process includes two operations:retrieve data from database and then draw them onto screen. Accordingly, to improve the efficiency, we should try to reduce time of both retrieving object and displaying them. The former can be achieved with the aid of spatial index such as R-tree, the latter require to simplify the objects. Simplification means that objects are shown with sufficient but not with unnecessary detail which depend on the scale of browse. So the major problem is how to retrieve data at different detail level efficiently. This paper introduces the implementation of a multi-scale index in the spatial database SISP (Spatial Information Shared Platform) which is generalized from R-tree. The difference between the generalization and the R-tree lies on two facets: One is that every node and geometric object in the generalization is assigned with a importance value which denote the importance of them, and every vertex in the objects are assigned with a importance value,too. The importance value can be use to decide which data should be retrieve from disk in a query. The other difference is that geometric objects in the generalization are divided into one or more sub-blocks, and vertexes are total ordered by their importance value. With the help of the generalized R-tree, one can easily retrieve data at different detail levels.Some experiments are performed on real-life data to evaluate the performance of solutions that separately use normal spatial index and multi-scale spatial index. The results show that the solution using multi-scale index in SISP is satisfying.     

A computer generator for randomly layered structures

AcomputergeneratorforrandomlylayeredstructuresYUJia shun1,2,HEZhen hua2(1.TheInstituteofGeologicalandNuclearSciences,NewZealand;2.StateKeyLaboratoryofOilandGasReservoirGeologyandExploitation,ChengduUniversityofTechnology,China)Abstract:Analgorithmisintrod…     

海南岛地体及其毗邻陆缘晚中生代—新生代古地磁研究和构造演化

本文叙述了对海南岛及其毗邻大陆边缘白垩纪到第四纪地层岩石进行古地磁研究的全部工作过程。通过分析岩石中剩余磁矢量的磁偏角及磁倾角的变化,提出海南岛白垩纪以来经历的构造演化模式如下:早期伴随顺时针旋转而向南迁移,后期伴随逆时针转动并向北运移。联系该地区及邻区的地质、地球物理资料,对海南岛上述的构造地体运动提出以下认识:北部湾内早期有一拉张作用,主要是该作用使湾内地壳显著伸长减薄,形成北部湾盆地。从而导致了海南岛的早期构造运动,而海南岛后期的构造运动则主要是受南海海底扩张的影响。海南地体运动规律的阐明对于了解北部湾油气盆地的形成演化有重要的理论和实际意义。     

Exciton Seebeck in Molecular Systems

Various applications relevant to the exciton dynamics,such as the organic solar cell,the large-area organic light-emitting diodes and the thermoelectricity,are operating under temperature gradient.The potential abnormal behavior of the exicton dynamics driven by the temperature difference may affect the efficiency and performance of the corresponding devices.In the above situations,the exciton dynamics under temperature difference is mixed with     

Achieving Unusual States of Matter Under High Pressure

The elongation method,originally proposed by Imamura was further developed for many years in our group.As a method towards O(N)with high efficiency and high accuracy for any dimensional systems.This treatment designed for one-dimensional(ID)polymers is now available for three-dimensional(3D)systems,but geometry optimization is now possible only for 1D-systems.As an approach toward post-Hartree-Fock,it was also extended to     

《Chinese Science Bulletin》SUBJECT INDEX TO VOLUME 59(2014)

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An on-line scaling method for improving scalability of a database cluster

The explosive growth of the Internet and database applications has driven database to be more scalable and available, and able to support on-line scaling without interrupting service. To support more client's queries without downtime and degrading the response time, more nodes have to be scaled up while the database is running. This paper presents the overview of scalable and available database that satisfies the above characteristics. And we propose a novel on-line scaling method. Our method improves the existing on-line scaling method for fast response time and higher throughputs. Our proposed method reduces unnecessary network use, i.e. , we decrease the number of data copy by reusing the backup data. Also, our on-line scaling operation can be processed parallel by selecting adequate nodes as new node. Our performance study shows that our method results in significant reduction in data copy time.     

An improved R-tree based on childnode''s probability

R-Tree is a good structure for spatial searching. But in this indexing structure,either the sequence of nodes in the same level or sequence of traveling these nodes when queries are made is random. Since the possibility that the object appears in different MBR which have the same parents node is different, if we make the subnode who has the most possibility be traveled first, the time cost will be decreased in most of the cases. In some case, the possibility of a point belong to a rectangle will shows direct proportion with the size of the rectangle. But this conclusion is based on an assumption that the objects are symmetrically distributing in the area and this assumption is not always coming into existence. Now we found a more direct parameter to scale the possibility and made a little change on the structure of R-tree, to increase the possibility of founding the satisfying answer in the front sub trees. We names this structure probability based arranged R-tree (PBAR-tree).     

Integrating GIS Web services based on mediating architecture

The geographic information service is enabled by the advancements in general Web service technology and the focused efforts of the OGC in defining XML-based Web GIS service. Based on these models, this paper addresses the issue of services chaining,the process of combining or pipelining results from several interoperable GIS Web Services to create a customized solution. This paper presents a mediated chaining architecture in which a specific service takes responsibility for performing the process that describes a service chain. We designed the Spatial Information Process Language (SIPL) for dynamic modeling and describing the service chain, also a prototype of the Spatial Information Process Execution Engine (SIPEE) is implemented for executing processes written in SIPL. Discussion of measures to improve the functionality and performance of such system will be included.