Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs

Based on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian, by the use of partial least-squares (PLS) analysis, a significant quantitative structure-property relationship (QSPR) model for logK(ow) of polychlorinated dibenzo-p-dioxins and dibenzo-p-furans (PCDD/Fs) was obtained. The QSPR can be used for prediction. The intermolecular dispersive interactions and thus the bulkness of the PCDD/Fs are the main factors affecting the logK(ow). The more chlorines in the PCDD/F molecule, the greater the logK(ow) values. (C) 2001 Elsevier Science Ltd. All rights reserved.

Effects of submerged macrophytes on kinetics of alkaline phosphatase in Lake Donghu - I. Unfiltered water and sediments

The impacts of submerged macrophytes on kinetics of alkaline phosphatase were studied in two 680 m(2) enclosures in a shallow Chinese freshwater lake (Donghu Lake) from April to October 1996, and two experimental pools (120 m(2)) built inland in 1998. The submerged macrophytes were Vallisneria sp, Potamogeton crispus. In the presence of macrophytes, the concentration of orthophosphate was significantly lower, coupled with the decreasing function of organic P hydrolysis, in terms of lower V-max and higher K-m values of aIkaline phosphatase in water, filtered and unfiltered (0.45 mu m); in the interstitial water, the V-max values of the enzyme in sediments were significantly lower, exhibited by a spatial and vertical profile. The results implied the key role of submerged macrophytes was the retention of P nutrients. (C) 2000 Elsevier Science Ltd. All rights reserved.

Synthesis of novel hexagon SnO2 nanosheets in ethanol/water solution by hydrothermal process

The novel hexagon SnO2 nanosheets are successfully synthesized in ethanol/water solution by hydrothermal process. The samples are characterized by X-ray diffraction (XRD), infrared ray (IR) and transmission electron microscopy (TEM). By changing the reaction conditions, the size and the morphology can be controlled. Comparison experiments show that when the temperature increased from 140 degrees C to 180 degrees C, the edge length of the hexagon nanoparticles increases from 300-450 nm to 700-900 nm. On the other hand, by adjusting the ratios of water to ethanol from 2 to 0.5, SnO2 nanoparticles with different morphologies of triangle and sphere are obtained. When the concentration of NaOH is increased from 0.15 M to 0.30 M, a hollow ring structure can be obtained. (c) 2006 Elsevier B.V. All rights reserved.

A multi-moment finite volume formulation for shallow water equations on unstructured mesh

A novel and accurate finite volume method has been presented to solve the shallow water equations on unstructured grid in plane geometry. In addition to the volume integrated average (VIA moment) for each mesh cell, the point values (PV moment) defined on cell boundary are also treated as the model variables. The volume integrated average is updated via a finite volume formulation, and thus is numerically conserved, while the point value is computed by a point-wise Riemann solver. The cell-wise local interpolation reconstruction is built based on both the VIA and the PV moments, which results in a scheme of almost third order accuracy. Efforts have also been made to formulate the source term of the bottom topography in a way to balance the numerical flux function to satisfy the so-called C-property. The proposed numerical model is validated by numerical tests in comparison with other methods reported in the literature. (C) 2010 Elsevier Inc. All rights reserved.

A global shallow water model using high order multi-moment constrained finite volume method and icosahedral grid

A novel accurate numerical model for shallow water equations on sphere have been developed by implementing the high order multi-moment constrained finite volume (MCV) method on the icosahedral geodesic grid. High order reconstructions are conducted cell-wisely by making use of the point values as the unknowns distributed within each triangular cell element. The time evolution equations to update the unknowns are derived from a set of constrained conditions for two types of moments, i.e. the point values on the cell boundary edges and the cell-integrated average. The numerical conservation is rigorously guaranteed. in the present model, all unknowns or computational variables are point values and no numerical quadrature is involved, which particularly benefits the computational accuracy and efficiency in handling the spherical geometry, such as coordinate transformation and curved surface. Numerical formulations of third and fourth order accuracy are presented in detail. The proposed numerical model has been validated by widely used benchmark tests and competitive results are obtained. The present numerical framework provides a promising and practical base for further development of atmospheric and oceanic general circulation models. (C) 2009 Elsevier Inc. All rights reserved.

Multiphoton ionization and ab initio calculation studies of pyridine-water mixed clusters using time of flight mass spectrometer

Multiphoton ionization of binary mixed clusters (C5H5N)(x)-(H2O)(y) at 532, 355 and 266 nm laser wavelengths has been investigated using TOF mass spectrometer. The experiments showed that almost all the products were protonated ions, At 532 and 355 nm, the products were mainly protonated pyridine clusters (C5H5N)(n)-H+, while at 266 nm, mixed binary cluster ions (C5H5N)(m)- (H2O)(n)-H+ appeared. It was found that the abundance of the [(C5H5N)(3)-H2O-H](+) ions was abnormally high. The calculation indicated that the ion [(C5H5N)(3)-H2O-H](+) is Of a kind of magic number structures with C-3v symmetry. A stepwise reaction mechanism is suggested that photoionization is followed by dissociation. (C) 2001 Elsevier Science B.V. All rights reserved.

An effective method for enhancing metal-ions' selectivity of ionic liquid-based extraction system: Adding water-soluble complexing agent

Selective extraction-separation of yttrium(Ill) from heavy lanthanides into 1-octyl-3-methylimidazolium hexafluorophosphate ([C(8)mim][PF6]) containing Cyanex 923 was achieved by adding a water-soluble complexing agent (EDTA) to aqueous phase. The simple and environmentally benign complexing method was proved to be an effective strategy for enhancing the selectivity of [C(n)mim] [PF6]/[Tf2N]-based extraction system without increasing the loss of [C(n)mim](+). (c) 2007 Elsevier B.V. All rights reserved.

Fabrication of agar-gel microelectrodes and their application in the study of ion transfer across the agar-water 1,2-dichloroethane interface

In this paper, we describe a simple procedure to make agar-gel microelectrodes by filling micropipettes. These microelectrodes were used to study K+ transfer across the agar-water \ 1,2-dichloroethane interface facilitated by dibenzo-18-crown-6 (DB18C6), and the transfer of tetraethylammonium (TEA(+)). The results observed were similar to those obtained at micro-liquid \ liquid interfaces. The effect of various amounts of agar in the aqueous phase was optimized and 3% agar was chosen based on the potential window and solidification time. The different shapes of micro-agar-gel electrodes were prepared in a similar way. The fabricated agar-gel microelectrodes obey the classical micro-disk steady-state current equation, which is different from the behavior of a normal micropipette filled with aqueous solution without silanization. (C) 2001 Elsevier Science B.V. All rights reserved.

Preparation of stable mesoporous silica FSM-16 from water glass in the presence of cetylpyridium bromide

The synthesis and characterization of the mesoporous materials FSM-16 (folded sheets mesoporous materials) with highly ordered structure in open-vessel by using cetylpyridium bromide (CPBr) and the single-layered polysilica Kanemite as new template and silicon source, respectively, has been investigated systematically. The hexagonal arrangements of uniformly size pores were characterized by FTIR. XRD. nitrogen adsorption. TG-DTA. SEM and TEM. Especially, the porous products with higher surface areas show remarkable thermal stability up to 1000 C. The potential application as carrier of catalysts or host-guest materials is anticipated. (C) 2001 Elsevier Science B.V. All rights reserved.

Water soluble polyaniline and its blend films prepared by aqueous solution casting

Polyaniline (PAn) was doped with phosphonic acid containing hydrophilic tails. The solubility of the doped PAn in water was controlled by changing the length of hydrophilic chain in the dopant. When poly(ethylene glycol) monomethyl ether (PEGME) with molecular weight M-w = 550 was used as the hydrophilic chain of the dopant, the doped PAn was entirely soluble in water. The film cast from aqueous solution showed good electrochemical redox reversibility, Aqueous solution blending of PAn with poly(ethylene glycol) (PEG, M-w = 20 000) and poly(N-vinyl pyrrolidone) (PVP, M-w = 360 000) was achieved. Percolation threshold of the composite film was lower than 3 wt.%. Electrical conductivity of the composite film was in the range of 10(-1)-10(-5) S cm(-1), depending on molecular weight of the acid and the content of PAn in the composite. (C) 1999 Elsevier Science Ltd. All rights reserved.

Study on mixed Langmuir-Blodgett film of tri-(2,4-di-t-amylphenoxy)-(8-quinolinolyl)copper phthalocyanine and water-soluble fullerenols

Mixed Langmuir-Blodgett films of tri-(2,4-di-t-amylphenoxy)-(8-quinolinolyl) copper phthalocyanine and water-soluble fullerenols are prepared. Their behavior at the air-water interface and the monolayer morphology are studied. (C) 1998 Elsevier Science Limited. All rights reserved.

Hydrogeochemistry of formation water in relation to overpressures and fluid flow in the Qikou Depression of the Bohai bay basin, China

The Qikou Depression is the largest hydrocarbon bearing depression in the western part of the Bohai bay basin, dominated by fan delta and lacustrine strata with volcanic and volcaniclastic rocks. In this study, the formation pressures and hydrochemistry of the formation water in the Qikou depression are investigated. It is found that a significant overpressure occurs in the Dongying (Ed) Formation and the first member (Est), the second member (Es2), the third member (Es3) of the Shahejie Formation. The pressure coefficients commonly range from 1.2 to 1.6 with the highest pressure coefficient being 1.7. The analysis of hydrochemistry data shows that the whole depression is dominated by NaHCO3 water type. The concentration of total dissolved solid (TDS) ranges from 2.13 to 53.16 g/L and shows a distinct vertical variation of salinity and ion ratios. High salinity water (TDS> 10 g/L) occurs below a depth of 2500 m, which coincides with the presence of the overpressured system. However, the increasing trend of TDS is diminished below 3500 m because the generation of organic acids in Qikou Depression is inhibited in the presence of overpressure. The analysis of the relationship among different ions indicates that the present-day characteristics of the formation water result from the albitization of feldspar and the dissolution of sodium-rich silicate minerals and halite in the different hydrochemical and pressure systems. (C) 2009 Elsevier B.V. All rights reserved.

Shallow water tidal constituents in the Bohai Sea and the Yellow Sea from a numerical adjoint model with TOPEX/POSEIDON altimeter data

A numerical adjoint model with TOPEX/POSEIDON (T/P) altimeter data was set up to investigate the shallow water tidal constituents in the Bohai Sea and the Yellow Sea. Shallow water tidal constituents W-4, MS4 and M-6) in the Bohai Sea and the Yellow Sea were first extracted from nearly 10 years of T/P data and then assimilated into a nonlinear barotropic tidal model by using adjoint method in order to fully describe the tides in this area. The general patterns of M-4 and MS4 solutions were in good agreement with those of Kang et al. (Cont. Shelf. Res. IS (1998) 739.) and Lefevre et al., (J. Geophys. Res. 105 (2000) 8707.). The RMS values for the principal constituents and coastal constituents were obviously less than those calculated by Kang et al. (1998) and Lefevre et al. (2000). It was shown that the calculated tidal constituents charts obtained in the present study were more accurate than those in other models. In the future the model will be applied to other coastal areas and some semi-enclosed seas. (C) 2004 Elsevier Ltd. All rights reserved.

Joint statistical distribution of two-point sea surface elevations in finite water depth

Based on the second-order random wave solutions of water wave equations in finite water depth, a joint statistical distribution of two-point sea surface elevations is derived by using the characteristic function expansion method. It is found that the joint distribution depends on five parameters. These five parameters can all be determined by the water depth, the relative position of two points and the wave-number spectrum of ocean waves. As an illustrative example, for fully developed wind-generated sea, the parameters that appeared in the joint distribution are calculated for various wind speeds, water depths and relative positions of two points by using the Donelan and Pierson spectrum and the nonlinear effects of sea waves on the joint distribution are studied. (C) 2003 Elsevier B.V. All rights reserved.

Statistical distribution of wave-surface elevation for second-order random directional ocean waves in finite water depth

Based on the second-order random wave solutions of water wave equations in finite water depth, a statistical distribution of the wave-surface elevation is derived by using the characteristic function expansion method. It is found that the distribution, after normalization of the wave-surface elevation, depends only on two parameters. One parameter describes the small mean bias of the surface produced by the second-order wave-wave interactions. Another one is approximately proportional to the skewness of the distribution. Both of these two parameters can be determined by the water depth and the wave-number spectrum of ocean waves. As an illustrative example, we consider a fully developed wind-generated sea and the parameters are calculated for various wind speeds and water depths by using Donelan and Pierson spectrum. It is also found that, for deep water, the dimensionless distribution reduces to the third-order Gram-Charlier series obtained by Longuet-Higgins [J. Fluid Mech. 17 (1963) 459]. The newly proposed distribution is compared with the data of Bitner [Appl. Ocean Res. 2 (1980) 63], Gaussian distribution and the fourth-order Gram-Charlier series, and found our distribution gives a more reasonable fit to the data. (C) 2002 Elsevier Science B.V. All rights reserved.