Structure of coordination polymer, [Zn(bipy)(H2O)(3)SO4] center dot 2H(2)O (bipy=4,4 '-bipyridine)

The crystal of the title compound (C10H18N2O9SZn M-r=407.69) belongs to the hexagonal system, space group P 6(5) with cell parameters: a=11.411 (2), c=20.908(4) Angstrom, V=2357.7(7) Angstrom(3), Z=6, D-c=1.723g/cm(3), F(000)=1260, mu(MoKa)=1.743mm(-1). The final R and omega R factors are 0.072 and 0.178 respectively for 1335 observed reflections. in the structure, zinc ions are bridged by 4,4'-bipyridine to form infinite chains. The sheets containing parallel chains stack along a 65 screw axis to give a helical staircase motif. The helical structure is mainly controlled by the hydrogen bonds.

Crystallization and Si incorporation mechanisms of SAPO-34

In this study of the synthesis of SAPO-34 molecular sieves, XRD, SEM, XRF, IR and NMR techniques were applied to monitor the crystalloid, structure and composition changes of the samples in the whole crystallization process in order to get evidence for the crystallization as well as Si incorporation mechanism of SATO-34. XRD results revealed that the crystallization contained two stages. In the first 2.5 h (the earlier stage), high up to similar to80% of relative crystallinity could be achieved and the crystal size of SAPO-34 was almost the same as that of any longer time, indicating a fast crystallization feature of the synthesis. In this stage, IR revealed that the formation of SAPO-34 framework structure was accompanied by the diminution of hydroxyls, suggesting that crystal nuclei of SAPO-34 may arise from the structure rearrangement of the initial gel and the condensation of the hydroxyls. NMR results reveal that the template and the ageing period are crucial for the later crystallization of SAPO-34. Preliminary structure units similar to the framework of SAPO-34 have already formed before the crystallization began (0 h and low temperature). Evidence from IR, NMR, and XRF shows that the formation of the SAPO-34 may be a type of gel conversion mechanism, the solution support and the appropriate solution circumstance are two important parameters of the crystallization of SAPO-34. Meanwhile, NMR measurements demonstrated that about 80% of total Si atoms directly take part in the formation of the crystal nuclei as well as in the growth of the crystal grains in the earlier stage (<2.5 h). Evidence tends to support that Si incorporation is by direct participation mechanism rather than by the Si substitution mechanism for P in this stage (<2.5 h). In the later stage (>2.5 h), the relative content of Si increased slightly with a little decrease of Al and P. The increase of Si(4Al) and the appearance of the Si(3Al), Si(2Al), Si(1Al) and Si(OAl) in this stage suggest that substitution of the Si atoms for the phosphorus and for the phosphorus and aluminum pair takes place in the crystallization. The relationship among structure, acidity and crystallization process is established, which suggests a possibility to improve the acidity and catalytic properties by choosing a optimum crystallization time, thus controlling the number and distribution of Si in the framework of SAPO-34. (C) 2002 Elsevier Science Inc. All rights reserved.

复杂断块群四维应力场模型及油藏预测

This paper is belonging to Chinese Petrochemical Corporation's key project. Although it is difficult and great workload, it has important theoretical and practical value. Its targets is to establish 4 dimension stress fields of complex fault block groups, and then to predict the forming mechanism and distribution rule of petroleum pools, by applying the most advanced theories, methods and technology and the most sophisticated software in highly explored zones. By means of multi-discipline theories, methods, technologies and multi-source information, using computer with maximum efforts, investigating the strata framework, structure framework, petroleum pool forming mechanism and forming mode of complex fault block groups, several results have been achieved as following: The fastigiated mode of Xianhe complex fault block groups was established, pointed out the control function of pool accumulate in Xianhe complex fault block groups Xianhe fastigiated complex fault block groups are the results of combining stress of extending, slipping and reversing, which formed in early Shahejie stage, changed and perplexed during Dongying stage and that control the forming and destruction of petroleum pools. By measuring the earth stress and rock mechanics parameters in the research region, the model of 4 dimension stress field and potential fields of migrating fluids was established from ES3 stage to current, with their space distribution and time evolve and petroleum accumulate. The fault-sealing model in Xianhe complex fault block groups was established, which reveal the sealing mechanism of petroleum about control-fault, made for petroleum pool prediction in complex fault block. The petroleum pool forming mode and mechanism in complex fault block was established. Petroleum distribution were predicted in three stress inverse zones, and remaining oil were point out in the high points of 2 micro-structures and the region with strong fault-sealing capabilities. (6). A set of theories, technology and methods of complex fault block petroleum pool have been developed, bring on an improvement of the development geology theory in continental fault depression lake basin, good economic benefits have been obtained by applying on both east and west areas of our country.

东营凹陷岩性油气藏成藏动力学机制和预测

This paper is belonging to Chinese Petrochemical Industry Corporation's key project. Although it is very difficult, it has important theoretical and practical value. Its targets is to make lithological petroleum pool exploration great breakthrough in Dongying sag, by applying advanced theories, the last-minute methods and technology in highly explored zones. By using synthetically multi- discipline theories, methods and technology such as petroleum geology, sedimentology, structure geology, rock mechanics, dynamics of petroleum pool formation, geochemistry, geophysics and so on, and by making full use of computer , the process of petroleum pool forming and distribution rules of lithological petroleum pools have been thoroughly investigated and analyzed in sharp-slope, gentle-slope as well as low-lying region of Dongying sag including dynamic and static. With the study of tectonic stress field, fluid potential field and pressure field, we revealed dynamics condition, distribution rule, control factors and petroleum forming mechanism of lithological pool, and established the forming mode of lithological pool of Dongying sag. The main conclusion as follow: Strata framework, structure framework and sedimentary system of Dongying sag have been established which were the basis of petroleum prediction. There are three kinds of oil source which were from Es4,Es3 and mixed type, also three petroleum forming phases which were the telophase of Dongying stage, Guantao stage and Minghuazhen group, which occur in different geological environment. By using of most advanced numerical modeling software, the space distribution and time evolve of stress field and fluid potential field have been revealed from Esl up to the present. The region with low earth stress and low fluid potential were enrichment region of lithological petroleum pool and fault-block pool. The dynamics mechanism of Lithological petroleum pool in Dongying sag was collocating seal box, abnormity pressure, index number of petroleum forming and static factors on time and space, which was the most important factor of controlling petroleum pool forming, distribution and enrichment. The multi phase active and evolve of seal and unseal about different order fault were main factors of controlling petroleum pool forming of Dongying sag, which have important value for predicting lithological petroleum pool. It is revealed the lithological petroleum pool forming mode that included respective character, forming mechanism and distribution rule in four structural belt, which was a base for lithological petroleum pool prediction. The theories, technology and methods of studying, description, characterize and prediction lithological petroleum pool were established, which have important popularization value. Several lithological pool have been predicted in stress transform, zone, abrupt slope zone, fractured surface changed zone, tosional stress growth zone and abnormity pressure zone with noticeable economic benefit after exploration.

文33块沙二下段油藏动态模型及剩余油预测

By applying synthetically multi-subject theories, methods and technology, such as petroleum geology, sedimentology, seep mechanics, geochemistry, geophysics and so on; and by making full use of computer; combining quantity and quality, macroscopic and microscopic, intensive static and active description, comprehensive studying and physical modeling, 3 dimension and 4 dimension description; the paper took Wen-33 block of Zhongyuan oil field as an example; and studied reservoir macroscopic and microscopic parameter changing rule and evolve mechanics in different water-blood stage. The reservoir dynamic model and remaining-oil distribution mode was established, and several results were achieved as follows: (1) Three types of parameter gaining, optimizing and whole data body of Wen33th reservoir were established. Strata framework, structure framework, reservoir types and distribution of Wen33th reservoir were discussed. Reservoir genesis types, space distribution law and evolve rule of Wen33th reservoir were explained. 4D dynamic model of macroscopic parameter of reservoir flow dynamic geologic function of Wen33th reservoir was established. The macroscopic remaining-oil distribution and control factor was revealed. The models of the microscopic matrix field, pore-throat network field, fluid field, clay mineral field of Wen-33 block were established. The characters, changing rules and controlled factors in different water stage were revealed. The evolve rule and mechanics of petroleum fluid field in Wen-33 block reservoir were revealed. Macroscopic and microscopic remaining oil distribution mode of Wen-33 block were established. Seven types, namely 12 shapes of dynamic model of microscopic remaining oil were discussed, and the distribution of mover remaining oil was predicted. Emulation model: mathematical model and prediction model of Wen-33 block were established. The changing mechanics of reservoir parameter and distribution of remaining-oil were predicted. Firstly, the paper putting forward that the dynamic geologic function of petroleum development is the factor of controlling remaining-oil, which is the main factor leading to matrix field, network field, clay mineral field, fluid field, physic and chemical field, stress field and fluid field forming and evolving. (10) A set of theories, methods and technologies of investigating, describing, characterizing and predicting complex fault-block petroleum were developed.

Methane dehydroaromatization over Mo/HZSM-5 catalysts: The reactivity of MoCx species formed from MoOx associated and non-associated with Bronsted acid sites

The catalytic performances of methane dehydroaromatization (MDA) under non-oxidative conditions over 6 wt.% Mo/HZSM-5 catalysts calcined for different durations of time at 773 K have been investigated in combination with ex situ H-1 MAS NMR characterization. Prolongation of the calcination time at 773 K is in favor of the diffusion of the Mo species on the external surface and the migration of Mo species into the channels, resulting in a further decrease in the number of Bronsted acid sites, while causing only a slight change in the Mo contents of the bulk and in the framework structure of the HZSM-5 zeolite. The MoQ(x) species associated and non-associated with the Bronsted acid sites can be estimated quantitatively based on the 1H MAS NMR measurements as well as on the assumption of a stoichiometry ratio of 1: 1 between the Mo species and the Bronsted acid sites. Calcining the 6 wt.% Mo/HZSM-5 catalyst at 773 K for 18 h can cause the MoOx species to associate with the Bronsted acid sites, while a 6 Wt-% MO/SiO2 sample can be taken as a catalyst in which all MoOx species are non-associated with the Bronsted acid sites. The TOF data at different times on stream on the 6 wt.% Mo/HZSM-5 catalyst calcined at 773 K for 18 h and on the 6 Wt-% MO/SiO2 catalyst reveal that the MoCx species formed from MoOx associated with the Bronsted acid sites are more active and stable than those formed from MoOx non-associated with the Bronsted acid sites. An analysis of the TPO profiles recorded on the used 6 wt.% Mo/HZSM-5 catalysts calcined for different durations of time combined with the TGA measurements also reveals that the more of the MoCx species formed from MoOx species associated with the Br6nsted acid sites, the lower the amount of coke that will be deposited on it. The decrease of the coke amount is mainly due to a decrease in the coke burnt-off at high temperature. (c) 2005 Elsevier B.V. All rights reserved.

A three-dimensional metal-organic framework based on a triazine derivative: syntheses, structure analysis, and sorption studies

A novel metal-organic framework [Cu-3(m-TATB)(2)Py(CH3OH)(2)] (1) constructed of a triazine-based trigonal-planar ligand, 3,3',3 ''-s-triazine-2,4,6- triyltribenzoate (m-H(3)TATB), has been synthesized and structurally characterized. Compound 1 features three-dimensional (3D) channels and cavities together, and exhibits high carbon dioxide sorption at normal pressure.

Synthesis and structure of a novel open-framework zincophosphate with intersecting three-dimensional helical channels

A new open-framework zincophosphate, Zn-0.5(H2PO4).0.5H(2)O (denoted as FJ-13), possessing intersecting three-dimensional helical channels, has been synthesized under solvothermal conditions.

Hydrothermal synthesis and structure of a neutral open-framework zincophosphate

A neutral open-frame work zincophosphate has been hydrothermally synthesized: structure refinement shows that it is composed of Zn4O12 tetramers and infinite Zn-O-Zn chains that are linked by PO4 groups forming one-dimensional 16-membered ring channels along b direction.

Au@Si-n: Growth behavior, stability and electronic structure

The configurations, stability, and electronic structure of AuSin (n = 1-16) clusters have been investigated within the framework of the density functional theory at the B3PW91/LanL2DZ and PW91/DNP levels. The results show that the Au atom begins to occupy the interior site for cages as small as Si-11 and for Si-12 the Au atom completely falls into the interior site forming Au@Si-12 cage. A relatively large embedding energy and small HOMO-LUMO gap are also found for this Au@Si-12 structure indicating enhanced chemical activity and good electronic transfer properties. All these make Au@Si-12 attractive for cluster-assembled materials.