金红石相TiO_2的制备及价电子结构研究

以钛酸丁酯、乙醇、硝酸、冰醋酸和去离子水为原料,采用溶胶—凝胶法合成TiO2干凝胶前驱体,将前驱体在空气氛围下在800℃进行退火处理,得到TiO2纳米粉末样品.X射线衍射和拉曼光谱表明样品的结构为金红石相TiO2.用固体与分子经验电子理论对金红石相TiO2的价电子结构进行了分析,结果表明Ti原子的杂化状态为甲种杂化的18杂阶,O原子的杂化状态为第3杂阶.金红石相TiO2的最强键在(1 10)晶面上,是由晶胞中心的Ti原子和相邻的O原子结合而成.     

钒取代磷钼杂多酸喹啉荷移盐的合成和表征

以 Keggin结构的钒取代磷钼酸为电子受体 ,喹啉为电子给体合成了两种新型电荷转移配合物[C9H7NH]4 H[PMo10 V2 O4 0 ]· C3 H7NO(配合物 ( 1 ) )和 [C9H7NH]6H3 [PMo6V6O4 0 ]· 2 C3 H7NO(配合物 ( 2 ) ) .用元素分析、红外光谱、电子光谱、电子自旋共振以及热重分析对它们进行了表征 .结果表明 :有机电子给体与杂多酸阴离子 ( POM)间有强烈的相互作用 ,光致变色后 ,配合物 ( 1 )、配合物 ( 2 )中有机物和杂多阴离子之间发生了电荷转移 ,导致杂多阴离子中 V 还原为 V ,同时喹啉被氧化     

Cds量子点/过氧化酶纳米杂化功能材料的制备及分析应用

提出了以过氧化氢酶、Cd(NO3)2·4H2O和Na2S·9H2O为原料制备CdS量子点/过氧化氢酶纳米杂化功能材料的新方法,在室温条件下成功制备出了CdS量子点/过氧化氢酶纳米杂化功能材料; 讨论了nCd∶nS以及nCdS∶n过氧化氢酶对CdS量子点/过氧化氢酶纳米杂化功能材料的尺寸及荧光性质的影响.使用透射电子显微镜、紫外-可见分光光度计及荧光分光光度计等对纳米杂化功能材料进行了表征,对其分析应用进行了探讨.     

晶种在L沸石合成体系中的作用

在合成L沸石的晶化体系中,研究了晶种加入方式、L沸石晶种以及异晶晶种对合成体系的影响。结果表明,晶种加入的最佳方式为L沸石晶种分散到溶液中再与硅铝凝胶混合;在合成L沸石的体系中加入L沸石晶种,可加快晶化速度,抑制杂晶的产生。在氧化物2.65K2O∶Al2O3∶10SiO2∶(100～120)H2O(物质的量之比)的合成体系以及2.65(K2O+Na2O)∶Al2O3∶10SiO2:162H2O且n(K2O)∶n(K2O+Na2O)为0.55～0.70的合成体系中,易生成W杂晶,加入适量的L沸石晶种后,能合成纯度很高的L沸石。在合成L沸石的体系中,加入异晶晶种将降低L沸石的晶化速度,增加杂晶W沸石的相对含量。     

两种多酸基无机-有机杂化纳米材料的合成、表征与催化作用研究探讨

采用室温固相法合成了2种无机-有机杂化纳米材料,1∶12杂多酸苄基三甲基铵盐纳米微粒, (C10H16N)3[PW12O40]·5H2O (1) 和 (C10H16N)4[SiW12O40]·2H2O (2).分别用元素分析、IR、TG-DTA和TEM等对其组成、结构、颗粒大小和表面形态等进行了表征.并研究、探讨了2种材料对H2O2分解的催化作用.结果显示,2种产物的微粒仍保持Keggin结构,化合物1微粒近似为球形,化合物2微粒为棒形,平均粒径分别为60 nm和50 nm.2种季铵盐纳米微粒对H2O2分解均具有一定的催化作用.     

新型无机-有机杂化材料Mo8O26(H2bpy)2的合成、结构及性能研究(bpy=4,4''''-bipyridine)

以(NH4)6[Mo7O24]·4H2O、Co(NO3)2·6H2O、4,4'-联吡啶、冰乙酸和无水乙醇为原料,在150℃下反应3d,得到粉绿色晶体Mo8O26(H2bpy)2 .通过红外光谱、元素分析和单晶X-射线衍射法表征该无机-有机杂化材料的结构.结果表明:该晶体属单斜晶系,Pī空间群;晶胞参数a=10.7200(6)(A),b=15.1819(9)(A), c=10.7464(6)(A),β=93.7930(10)°,V=1745.15(17)(A)3, Z=4;用6518个独立衍射点(R(int)=0.0185)精修结构,最终残差因子R1=0.0239, wR2=0.0261.通过UV/VIS/NIR反射光谱的研究表明,此杂化材料对太阳辐射具有选择性的吸收;同时探讨了反应条件对合成产物的影响.本晶体结构数据已收录于英国剑桥晶体学数据库,编号为:CCDC 286752.     

磷钨酸掺杂聚苯胺催化合成丁醛1,2-丙二醇缩醛

以磷钨酸掺杂聚苯胺H3PW12O40/Pan为催化剂,对以丁醛和1,2-丙二醇为原料合成丁醛1,2-丙二醇缩醛的反应条件进行了研究.实验表明:磷钨酸掺杂聚苯胺催化剂H3PW12O40/Pan是合成丁醛1,2-丙二醇缩醛的良好催化剂,较系统地研究了醛醇摩尔比、催化剂用量、反应时间诸因素对收率的影响.最佳反应条件为:n(丁醛):n(1,2-丙二醇) =1:1.2,催化剂用量为反应物料总质量的0.5%,环己烷为带水剂,反应时间50 min.上述条件下,丁醛1,2-丙二醇缩醛的收率可达87.9%.     

导向剂室温老化合成低硅X型沸石

利用导向剂室温(15～30℃)老化后高温晶化合成低硅X型沸石(LSX),用XRD测定样品晶型.对导向剂作用的研究表明,加入老化5h的导向剂17Na2O.6SiO2.Al2O3.250H2O可抑制LSX样品中的羟基方钠石(HS)杂晶,但没有加快LSX反应体系的晶化速度.对原料配比和反应条件的研究表明,产物对H2O/(Na2O K2O)摩尔比和Na2O/(Na2O K2O)摩尔比非常敏感,稍有变化就会引起杂晶的生成;随着室温老化和晶化温度的升高以及时间的延长,样品LSX结晶度增大.室温(25～30℃)老化12h、110℃晶化3h合成的LSX结晶度好、纯度高,Si/Al摩尔比为1.02±0.03.     

2种Keggin型多金属氧酸盐化合物的合成和晶体结构

利用常规合成方法合成了2个由2,2′-联咪唑修饰的Keggin型多金属氧酸盐有机-无机杂化化合物:[H3(biim)2](C4H8O2)2[PW12O40].11H2O(1)和[H3(biim)2](C4H8O2)3[PMo12O40].3H2O(2)(H2biim=2,2′-联咪唑),并通过单晶X射线衍射、元素分析、IR光谱和电化学分析等进行了表征.结构分析表明化合物1属于单斜晶系,C2/c空间群,化合物2属于正交晶系,Pbca空间群.分子间通过静电引力作用和氢键作用形成了三维超分子网状结构.     

咪唑基阳离子-Strandberg型钼磷酸盐的合成及电催化活性探讨

利用常规和水热合成法得到2个咪唑基阳离子-Strandberg型钼磷酸盐的有机-无机杂化化合物,H8（H2biim）5[（HPO4）2Mo5O15]2.4H2O（1）和H4（Hbeim）5[（HPO4）2Mo5O15].4H2O（2）（H2biim=2,2′-联咪唑;Hbeim=苯并咪唑）.通过IR光谱、ICP、元素分析、CV和单晶X-射线衍射分析进行了表征,并研究了该杂化材料对H2O2还原的电催化活性.结果表明,化合物1和2在酸性条件下对H2O2具有电催化还原作用.分子间通过多阴离子单元与有机物基团间的静电作用、N—H…O和O—H…O氢键作用形成无限的三维网络结构.     

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.     

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.     

Tracking data management using topology of moving object database system for moving object constrained trajectory in LBS application

Advances in wireless technologies and positioning technologies and spread of wireless devices, an interest in LBS (Location Based Service) is arising. To provide location based service, tracking data should have been stored in moving object database management system (called MODBMS) with proper policies and managed efficiently. So the methods which acquire the location information at regular time intervals then, store and manage have been studied. In this paper, we suggest tracking data management techniques using topology that is corresponding to the moving path of moving object. In our techniques, we update the MODBMS when moving object arrived at a street intersection or a curved road which is represented as the node in topology and predict the location at past and future with attribute of topology and linear function. In this technique, location data that are corresponding to the node in topology are stored, thus reduce the number of update and amount of data. Also in case predicting the location,because topology are used as well as existing location information, accuracy for prediction is increased than applying linear function or spline function.