有机化合物结构与生物降解性的定量关系研究

采用量子化学MOPAC -AM 1法计算了 2 3种有机物的生成热ΔHf、分子最高占有轨道能EHOMO、分子最低空轨道能ELUMO、分子总表面积STSA及偶极矩 μ .结合辛醇 -水分配系数logKOW对生物降解速率常数lnK进行了定量结构 -生物降解性关系 (QSBR)分析 .对 1 1种取代苯和 1 2种脂肪族化合物分别做出如下多元回归方程 :-lnK =1 .82 + 0 .0 1 53STSA+ 1 2 4× 1 0 - 3ΔHf+ 0 .0 981 μ ,n =1 1 ,R2 =0 .73 9,s=0 .1 45,F =6.62 ,p =0 .0 1 9;-lnK =3 .0 6+ 0 .0 2 64STSA+ 3 0 8× 1 0 - 3ΔHf-0 .1 1 9μ ,n =1 2 ,R2 =0 .867,s=0 .2 1 2 ,F =1 7.3 8,p =0 .0 0 1 .应用所得QSBR模式预测了 2 3种有机物的生物降解性 ,方程对大多数化合物拟和很好 .结果表明 ,所研究有机物的生物降解性主要与分子大小、稳定性及分子极性有关 ,化合物与酶的活性点结合或反应是影响微生物降解的主要因素 .     

苯甲酸、苯酚及苯胺类在自然水体中的生物降解速率

以天然水中的混合细菌为降解微生物,通过实验测定,得到取代苯甲酸、苯酚及苯胺类化合物生化需氧量随时间的变化曲线,数据符合生物降解一级反应动力学方程.采用基团贡献法进行化合物的结构与生物降解速率常数之间的定量关系研究,各基团对生物降解性的贡献依次为:苯基、羧基、甲氧基/甲基、羟基、氨基、硝基.所得线性预测模型稳健性和预测性很好,大多数化合物的预测误差在±0 1之间,预测值与实测值的相关系数达0 929.     

邻苯二甲酸酯分子结构与厌氧生物降解相关性研究

以产气量为指标测试了10种邻苯二甲酸酯的厌氧生物降解性状，发现随分子结构的变化，其厌氧终极降解速率和降解半衰期表现出较大差异，厌氧生物降解难易程度依次为：DMP：DEP〉DnPP〉DnBP〉DnAP〉〉DiHP〈DnOP=DINP〉DUP；将分子结构参数与降解速率、半衰期用SPSS进行多元回归分析表明邻苯二甲酸酯的分子结构是决定其厌氧生物降解性的关键因素，高分子量的化合物不利于厌氧生物降解．研究结果对其厌氧生物处理、生物修复具有一定的理论指导意义．     

普通小球藻对DEHP的富集和降解动力学

微藻具有富集和降解有机污染物的能力.邻苯二甲酸二异辛酯(DEHP)是最重要且用量最大的一种酞酸酯类化合物,为此选择普通小球藻,研究它对DEHP的富集和降解动力学.实验在250mL三角瓶中进行,温度为(25±1)℃,光强为(4000±100)lx,DEHP的初始浓度约为0.4mg/L.实验结果表明,普通小球藻对DEHP有较明显的富集与生物降解作用,8d的藻富集率为28.100,藻降解率为25.700,藻对DEHP富集量在0.5h达最大为107.4mg/g(干重),富集系数在6h达最大为3.67×105.藻对DEHP的降解符合一级动力学过程,降解速率常数为0.0021h-1.     

含盐条件下偶氮染料兼厌氧性生物的降解性能

研究活性染料与不同浓度葡萄糖共基质条件下的兼厌氧性生物降解性能和K-2BP在不同盐浓度条件下的兼厌氧性生物降解性能.选择K-2BP作为目标污染物进行静态反应器生物降解实验.结果表明,兼厌氧性微生物在只有K-2BP作为基质时对染料的降解率较低,葡萄糖存在时,能提高兼厌氧性生物对染料的降解能力;葡萄糖为800mg/L时6h染料降解率为64.1%,而葡萄糖浓度为1 000mg/L时,不利于染料降解,6h染料降解率为46%,与不投加葡萄糖情况的降解率接近.葡萄糖浓度为800mg/L,盐浓度分别为2g/L,5g/L,10g/L和20g/L,其一级降解动力常数分别为0.105 78mg/L.h,0.049 47mg/L.h,0.028 69mg/L.h,0.022 75mg/L.h;半衰期分别为6.99h,14.15h,22.55h,30.21h.随盐浓度梯度升高,染料的兼厌氧性降解动力学常数逐渐降低,高盐浓度会抑制兼厌氧性微生物对染料的降解.     

Ni[(C_4H_9O)_2PS_2]_2与氮碱加合反应的研究

用光谱法研究了Ni[(C4H9O) 2 PS2 ]2 与咪唑、邻菲咯啉在乙醇溶液中的加合反应 ,测定了反应的平衡常数lgβn 及加合分子数n ,在 32℃时 ,与咪唑反应lgK1 =2 .85± 0 .0 7,lgβ2 =5.69± 0 .0 9;与邻菲咯啉反应lgβ2 =7.68± 0 .1 1 比较了咪唑与吡啶类化合物的平衡常数值的大小 ,得到了平衡常数值不仅与氮碱的 pKa值有关 ,而且和其空间效应有关的重要结论     

三氮烯类化合物作为酸碱指示剂的研究及应用

本文报道了三氮烯类化合物作为酸碱指示剂的研究及应用.以我们新近合成的此类试剂之一——2-氯一4一硝基苯基重氮氨基偶氮苯为研究主要对象,分别讨论了有无表面活性剂存在、以及不同类型表面活性剂存在下,试剂的离解常数及变色区域.在TritonX-100存在下,其试剂的pKa=9.25±0.01,变色区域为pH8.40(黄)～10.0(紫);在CTMAB存在下,pKa=7.35士0.03,变色区域pH6.85～7.90;在混合表面活性剂TritonX-100-CTMAB存在下,pKa=8.20±0.05,变色域pH7.45～9.00(黄～紫).特别是在阳离子表面活性剂存在下,滴定终点颜色变化十分敏锐清晰,是一种优于酚酞和甲基橙的指示剂.最后并对此类试剂与表面活性剂的相互作用作了简单探讨.     

苯砜基羧酸酯类化合物急性毒性的QSAR研究

采用密度泛函理论方法,在B3LYP/6-31G(d)水平下,计算了35种苯砜基羧酸酯化合物的量子化学参数.采用统计学软件Statistic 6.0进行多元线性回归,得到描述此类化合物对发光菌急性毒性的预测模型-lgEC50=-0.01×P+1.92×q1-5.63×q10-0.087×μ+2.34,模型的相关性分析如下R=0.92,r2adj=0.82,F=40.96,q2=0.837.得到以下结论苯砜基羧酸酯类化合物急性毒性随着亲水性的增强而减弱;分子越大,毒性越小;取代基的电负性越大,毒性越小.该研究为探讨化合物急性毒性的机理起到借鉴作用.     

氟尿嘧啶植剂皮下植入的药代动力学

目的:研究5-氟尿嘧啶植入剂(5-Fuimplant5Ful)犬皮下植入的药代动力学。方法:用高效液相色谱法(HPLC)测定血浆5-Fu浓度。结果:犬皮下植入5-FuI20mg/kg后血药浓度—时间变化过程符合具有缓释的一房室模型,缓释半衰期T0.5r=52.7±10.9h,在体内维持有效浓度(≥1ug/mL)时间长达216～240h。结论:5-FuI皮下植入确具缓释作用和维持有效浓度时间长的优点。     

抗生素磺胺甲恶唑在模拟太阳光下的光解

为了弄清磺胺类药物在水体中的环境行为,以磺胺甲恶唑为模型化合物,研究其在模拟太阳光下的光解特征,考察不同因素对降解行为的影响。实验结果表明,磺胺甲恶唑在模拟太阳光下发生光解,光解速率随着质量浓度的升高而下降,最高降解速率达到0.36 h?1;同时,在酸性条件下(尤其p H值小于5),其降解半衰期显著低于碱性条件下(p H值为8)的降解半衰期,最小为2.10 h;并且在不同质量浓度NO3?下磺胺甲恶唑的降解速率会发生变化,低质量浓度促进降解,而高质量浓度抑制降解。     

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).     

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.     

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.