Extended topological indices and prediction of activities of chiral compounds

The activities/properties of two molecules with identical formula but different configuration states of the asymmetric atoms are different. Thus, usually the common topological indices are not suitable. In this study, the chiral topological indices were obtained by extending A(mi) indices suggested by our laboratory and molecular connectivity indices. The modified topologial indices have been used for the studies on D2 for dopamine receptor and a receptor activities of fourteen N-alkylated 3-(3-hydroxypyenyl)-piperidines. It has been observed that selected variables possess low correlations. The results obtained by using multiple regression analysis and artificial neural networks are satisfactory.

Synthesis, electrical properties and crystal structure of a new radical-ion salt based on pi-extended bis(TTF) and a Keggin heteropolymolybdate

By electrocrystallization of 2,6-[4,5-bis(n-butylsulfanyl)-1,3-dithiol-2-ylidene]-4,8-bis(6-iodo-n-hexyloxy)-1,3,5,7-tetrathia-s-indacene (BHBDTI) and [NBu4](4)[SiMo12O40] in the mixed solvent CHCl2CH2Cl and CH3CN, the new radical-ion salt [C42H60Cl2O2S12](2)[SiMo12O40] was prepared. It was characterized by means of IR and ESR spectroscopy and X-ray diffraction. In the crystal structure, organic radical dications and silicomolybdate anions are alternatively arranged along the a axis to form a 1-D conducting layer. The organic layer consists of two isolated groups of BHBDTI divided by the (011) plane without short interatomic contacts. However, in each group, BHBDTI molecules associate with each other in a head to tail manner running along the [011] direction and face-to-face overlapping with a relative shift by approximately one TTF subunit along the long axis of the molecule and a slight shift along the short axis of the molecule with significantly short S ... S contacts. The room-temperature d.c. conductivity determined by the two-probe method is 10(-4) S cm(-1), suggesting that the compound is a semiconductor.

EXTENDED SOLUBILITY AND SPIN-GLASS BEHAVIOR IN A AG-GD SOLID-SOLUTION PREPARED BY MECHANICAL ALLOYING

The effects of mechanical alloying on the solubility in a Ag-Gd solid solution have been investigated. The study shows that the solubility of Gd in Ag can be extended to about 5 at. % Gd by mechanical alloying from the equilibrium solubility of less than 0.95 at. % Gd. Ag85Gd15 prepared by mechanical alloying exhibits a spin-glass-type transition at similar to 5 K. A Curie-Weiss behavior at higher temperatures and x-ray patterns of the material indicate that Gd atoms are either dissolved in the Ag matrix or in the form of small clusters of diameters of a few nanometers;

EXTENDED ADJACENCY MATRIX INDEXES AND THEIR APPLICATIONS

In this paper, new topological indices, EA Sigma and EAmax, are introduced. They are based on the extended adjacency matrices of molecules, in which the influences of factors of heteroatoms and multiple bonds were considered. The results show that EA Sigm

FROM DIMER TO POLYMER .2. EXTENDED TO SYSTEMS POSSESSING 2-FOLD SCREW AXIS OR GLIDE PLANE

The approach for constructing the qualitative band structure of a polymer from corresponding dimer has been extended to the system possessing two-fold screw axis or. glide plane. The classification of energy levels of the dimer in the present case depends on pseudo-symmetry/antisymmetry instead of psendo-in-phase/out-of-phase property of the orbitals. Several typical conductive polymers are then discussed follow this approach. Among them are cis-polyacetylene, polyparaphenylene with a twist ang...

An extended variable-grid global ocean circulation model and its preliminary results of the equatorial Pacific circulation

To investigate the interaction between the tropical Pacific and China seas a variable-grid global ocean circulation model with fine grid[(1/6)degrees] covering the area from 20degreesS to 50degreesN and from 99degrees to 150degreesE is developed. Numerical computation of the annually cyclic circulation fields is performed. The results of the annual mean zonal currents and deep to abyssal western boundary currents in the equatorial Pacific Ocean are reported. The North Equatorial Current,the North Equatorial Countercurrent, the South Equatorial Current and the Equatorial Undercurrent are fairly well simulated. The model well reproduces the northward flowing abyssal western boundary current. From the model results a lower deep western boundary current east of the Bismarck-Solomon-New Hebrides Island chain at depths around 2 000 in has been found. The model results also show that the currents in the equatorial Pacific Ocean have multi-layer structures both in zonal currents and western boundary currents, indicating that the global ocean overturning thermohaline circulation appears of multi-layer pattern.

Influence of mean water depth and a subsurface sandbar on the onset and strength of wave breaking

Wave breaking in the open ocean and coastal zones remains an intriguing yet incompletely understood process, with a strong observed association with wave groups. Recent numerical study of the evolution of fully nonlinear, two-dimensional deep water wave groups identified a robust threshold of a diagnostic growth-rate parameter that separated nonlinear wave groups that evolved to breaking from those that evolved with recurrence. This paper investigates whether these deep water wave-breaking results apply more generally, particularly in finite-water-depth conditions. For unforced nonlinear wave groups in intermediate water depths over a flat bottom, it was found that the upper bound of the diagnostic growth-rate threshold parameter established for deep water wave groups is also applicable in intermediate water depths, given by k(0) h greater than or equal to 2, where k(0) is the mean carrier wavenumber and h is the mean depth. For breaking onset over an idealized circular arc sandbar located on an otherwise flat, intermediate-depth (k(0) h greater than or equal to 2) environment, the deep water breaking diagnostic growth rate was found to be applicable provided that the height of the sandbar is less than one-quarter of the ambient mean water depth. Thus, for this range of intermediate-depth conditions, these two classes of bottom topography modify only marginally the diagnostic growth rate found for deep water waves. However, when intermediate-depth wave groups ( k(0) h greater than or equal to 2) shoal over a sandbar whose height exceeds one-half of the ambient water depth, the waves can steepen significantly without breaking. In such cases, the breaking threshold level and the maximum of the diagnostic growth rate increase systematically with the height of the sandbar. Also, the dimensions and position of the sandbar influenced the evolution and breaking threshold of wave groups. For sufficiently high sandbars, the effects of bottom topography can induce additional nonlinearity into the wave field geometry and associated dynamics that modifies the otherwise robust deep water breaking-threshold results.

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 depth-integrated local horizontal momentum for second-order random ocean waves in finite water depth

Based on the second-order random wave solutions of water wave equations in finite water depth, statistical distributions of the depth- integrated local horizontal momentum components are derived by use of the characteristic function expansion method. The parameters involved in the distributions can be all determined by the water depth and the wave-number spectrum of ocean waves. As an illustrative example, a fully developed wind-generated sea is considered and the parameters are calculated for typical wind speeds and water depths by means of the Donelan and Pierson spectrum. The effects of nonlinearity and water depth on the distributions are also investigated.

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.

Depth inversion in coastal water based on SAR image of waves

Wave-number spectrum technique is proposed to retrieve coastal water depths by means of Synthetic Aperture Radar (SAR) image of waves. Based on the general dispersion relation of ocean waves, the wavelength changes of a surface wave over varying water depths can be derived from SAR. Approaching the analysis of SAR images of waves and using the general dispersion relation of ocean waves, this indirect technique of remote sensing bathymetry has been applied to a coastal region of Xiapu in Fujian Province, China. Results show that this technique is suitable for the coastal waters especially for the near-shore regions with variable water depths.

Role of snow depth in spring of Tibetan Plateau in onset of South China Sea summer monsoon

The role of snow depth of Tibetan Plateau in the onset of South China Sea summer monsoon and the influence of ENSO on snow depth of Tibetan Plateau are investigated with use of data from ECMWF reanalysis and NCEP/NCAR reanalysis. The results are as follows: (1) The snow depth data from ECMWF reanalysis are tested and reliable, and can be used to study the influence of snow depth of Tibetan Plateau on the onset of South China Sea summer monsoon; (2) Anomaly of snow depth of Tibetan Plateau causes anomaly in air temperature and its contrast between the Indian Ocean and the continent resulting in easterly wind anomaly over 500 hPa and hence as well as in the atmospheric circulation in the lower layer. For the year of negative anomaly of snow depth a westerly wind anomaly with a cyclone pair takes place, while for positive anomaly of snow depth an easterly anomaly occurs with an anticyclone pair; (3) While positive anomaly of SST occurs in the eastern Pacific Ocean, positive anomaly of air pressure also takes place over the eastern Indian Ocean and the South China Sea, causing stronger meridional pressure gradient between the ocean and continent and then westerly wind anomaly. At the same time, the atmospheric pressure increases in the northern Tibetan Plateau, northerly wind gets stronger, and subtropical front strengthens. All of these are favorable for snowfall over Tibetan Plateau.

A new method for the estimation of oceanic mixed-layer depth using shipboard X-band radar images

Shipboard X-band radar images acquired on 24 June 2009 are used to study nonlinear internal wave characteristics in the northeastern South China Sea. The studied images show three nonlinear internal waves in a packet. A method based on the Radon Transform technique is introduced to calculate internal wave parameters such as the direction of propagation and internal wave velocity from backscatter images. Assuming that the ocean is a two-layer finite depth system, we can derive the mixed-layer depth by applying the internal wave velocity to the mixed-layer depth formula. Results show reasonably good agreement with in-situ thermistor chain and conductivity-temperature-depth data sets.

Factors influencing the climatological mixed layer depth in the South China Sea: numerical simulations

The mixed layer depth (MLD) in the upper ocean is an important physical parameter for describing the upper ocean mixed layer. We analyzed several major factors influencing the climatological mixed layer depth (CMLD), and established a numerical simulation in the South China Sea (SCS) using the Regional Ocean Model System (ROMS) with a high-resolution (1/12A degrees x1/12A degrees) grid nesting method and 50 vertical layers. Several ideal numerical experiments were tested by modifying the existing sea surface boundary conditions. Especially, we analyzed the sensitivity of the results simulated for the CMLD with factors of sea surface wind stress (SSWS), sea surface net heat flux (SSNHF), and the difference between evaporation and precipitation (DEP). The result shows that of the three factors that change the depth of the CMLD, SSWS is in the first place, when ignoring the impact of SSWS, CMLD will change by 26% on average, and its effect is always to deepen the CMLD; the next comes SSNHF (13%) for deepening the CMLD in October to January and shallowing the CMLD in February to September; and the DEP comes in the third (only 2%). Moreover, we analyzed the temporal and spatial characteristics of CMLD and compared the simulation result with the ARGO observational data. The results indicate that ROMS is applicable for studying CMLD in the SCS area.