Synthesis, properties and X-ray crystal structure of a new heteropolyacid supermolecular charge-transfer complex [(VB1)(2)DMFHPMo12O40 center dot 5DMF]

The title complex [(VB1)(2)DMFHPMo12O40.5DMF, VB1 = vitamin B-1 (thiamine chloride), DMF = N,N-dimethylformamide] has been synthesized and characterized by elemental analysis, IR, UV-Vis, electron spin resonance, X-ray photoelectron spectroscopy and cyclic voltammetry methods. The X-ray crystal structure revealed that there is one independent molecule in the unit cell of the title complex that contains one mixed-valence heteropolyanion, two VB1+ cations and six DMF molecules. The title complex possesses a centrosymmetrical arrangement in the unit cell, with the P atom at the symmetry center of the heteropolyanion and with eight O atoms surrounding the central P atom, such that two sets of PO4 tetrahedra are formed. The PO4 tetrahedra and MoO66-(7-) octahedra are disordered in the heteropolyanion. The bond distances of P-O-a and Mo=O-d are in the ranges 1.57 (4)-1.70 (4) Angstrom and 1.61 (2)-1.67 (2) Angstrom, respectively.

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.

[Ni(C10H8N2)(3)](2)[V4O12].11H(2)O

The crystal structure of the title compound, bis[tris(2,2'-bipyridyl-N,N')nickel(II)] cyclo-tetravanadate undecahydrate, contains a centrosymmetric [V4O12](4-) anion, which has an eight-membered ring structure formed by four VO4 tetrahedra sharing vertices, and two complex cations containing octahedrally-coordinated Ni-II ions. The anion and coordinated Ni-II ions are isolated and make up anion and cation layers, respectively. The Ni-N distances range from 2.077(3) to 2.112(2)Angstrom and the V-O distances range from 1.621(2) to 1.803(2)Angstrom.

Structure and luminescent properties of three new silver lanthanide molybdates

Three new compounds AgLnMo(2)O(8) (Ln = Eu, Gd, Tb) crystallize with a tetragonal scheelite-type structure characterized by MoO4 tetrahedra. The IR spectra show three absorption bands, which correspond respectively to the nu(1), nu(2), and nu(3) modes of the tetrahedral-MoO42- groups. The emission of AgGdMo2O8 shows the band of the MoO42- groups around 600 nm wavelength with very weak intensity. Both AgEuMo2O8 and AgTbMo2O8 emit intensely, and the concentration quenchings of both Eu3+ and Tb3+ luminescences are very weak. For all compounds, Ag+ luminescence is not observed. (C) 1996 Academic Press, Inc.

STRUCTURE OF 1,3-PROPANEDIAMMONIUM TETRACHLOROCOBALTATE(II)

[CoCl4(C3H12N2)], M(r) = 276.87, monoclinic, P2(1)/n, a = 10.703 (2), b = 10.653 (1), c = 10.852 (2) angstrom, beta = 118.46 (1)-degrees, V = 1087.8 angstrom 3, Z = 4, D(x) = 1.69 g cm-3, lambda(Mo K-alpha) = 0.71073 angstrom, mu = 22.60 cm-1, F(000) = 556, T = 298 K, final R = 0.059 for 1068 unique reflections [I > 3-sigma(I)]. The Co(II) ion is coordinated by four Cl atoms in a tetrahedral geometry. The paraffinic chains which bridge the tetrahedra have a nearly planar zigzag configuration.

层析静校正技术研究和应用

Static correction is one of the indispensable steps in the conventional onshore seismic data processing, particularly in the western part of China; it is theoretically and practically significant to resolve the issue of static correction. Conventional refraction static correction is put forward under the assumption that layered medium is horizontal and evenly distributed. The complicated nature of the near surface from western part of China is far from the assumption. Therefore, the essential way to resolve the static correction problem from the complex area is to develop a new theory. In this paper, a high-precision non-linear first arrival tomography is applied to solve the problem, it moved beyond the conventional refraction algorithm based on the layered medium and can be used to modeling the complex near surface. Some of the new and creative work done is as follows: One. In the process of first arrival tomographic image modeling, a fast high-order step algorithm is used to calculate the travel time for first arrival and ray path and various factors concerning the fast step ray tracing algorithm is analyzed. Then the second-order and third-order differential format is applied to the step algorithm which greatly increased the calculation precision of the ray tracing and there is no constraint to the velocity distribution from the complex areas. This method has very strong adaptability and it can meet the needs of great velocity variation from the complicated areas. Based on the numerical calculation, a fast high-order step is a fast, non-conditional and stable high-precision tomographic modeling algorithm. Two, in the tomographic inversion, due to the uneven fold coverage and insufficient information, the inversion result is unstable and less reliable. In the paper, wavelet transform is applied to the tomographic inversion which has achieved a good result. Based on the result of the inversion from the real data, wavelet tomographic inversion has increased the reliability and stability of the inversion. Three. Apply the constrained high-precision wavelet tomographic image to the static correction processing from the complex area. During tomographic imaging, by using uphole survey, refraction shooting or other weathering layer method, weathering layer can be identified before the image. Because the group interval for the shot first arrival is relatively big, there is a lack of precision for the near surface inversion. In this paper, an inversion method of the layer constraint and well constraint is put forward, which can be used to compensate the shallow velocity of the inversion for the shot first arrival and increase the precision of the tomographic inversion. Key words: Tomography ，Fast marching method，Wavelet transform, Static corrections, First break

地质体科学计算可视化研究及其应用

Describing visually space-time properties of geological phenomena consists of one of the most important parts in geology research. Such visual images are of usually helpful for analyzing geological phenomena and for discovering the regulations behind geological phenomena. This report studies mainly three application problems of scientific visualization in geology: (Dvisualizing geological body A new geometric modeling technique with trimmed surface patches has been eveloped to visualize geological body. Constructional surfaces are represented as trimmed surfaces and a constructional solid is represented by the upper and lower surface composed of trimmed surface patches from constructional surfaces. The technique can completely and definitely represent the structure of geological body. It has been applied in visualization for the coal deposit in Huolinhe, the aquifer thermal energy storage in Tianjin and the structure of meteorite impact in Cangshan et al. (2)visualizing geological space field Efficient visualization methods have been discussed. Marching-Cube algorithm used has been improved and is used to extract iso~surface from 3D data set, iso-line from 2D data set and iso-point from ID data set. The improved method has been used to visualize distribution and evolution of the abnormal pressures in Zhungaer Basin. (3)visualizing porous space a novel way was proposed to define distance from any point to a convex set. Thus a convex set skeleton-based implicit surface modeling technique is developed and used to construct a simplified porous space model. A Buoyancy Percolation numerical simulation platform has been developed to simulate the process of migration of oil in the porous media saturated with water.