Atom space distance and computing of molecular similarity

A mathematical model on computation of molecular similarity was suggested, The algorithmic techniques for measuring the degree of similarity between pairs of three-dimensional chemical molecules was represented by modified interatomic distance matrices. Current work was carried out on Indigo 2 work station with Sybyl software. Four groups of molecules were used to compute the molecules similarity to testing the mathematical model with satisfactory results.

Effect of polymer chain structure and chain distance on luminescent efficiency

Three kinds of PPV-based copolymers were synthesized and characterized. Their luminescent properties were investigated and discussed by PL spectrum, and time-dependence luminescent spectrum in film and solution stare. The results show that in the range of our study, the PL intensity and lifetime of luminescent decay increase with the increasing length of flexible segments and the solution diluting, indicating the tendency of the increase of luminescent efficiency.

Interparticle distance-temperature-strain rate equivalence for the brittle-tough transition in polymer blends

From the angle of energy transformation an equation was obtained for the brittle transition in polymer blends. The effects of interparticle distance, temperature and strain rate on the brittle-tough transition in polymer blends were characterized by this equation. The calculations show that, for this transition: (1) increasing temperature and decreasing interparticle distance are equivalent and the shift factor increases with increasing temperature; (2) decreasing strain rate and decreasing interparticle distance have equivalent effects on the transition; (3) the strain rate must be optimum in order to find the brittle-tough transition phenomena for a given temperature region. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

Synthesis and X-ray crystal structure of [(eta(5)-C5H5)Sm(mu-OC20H20N2O)](2)(mu-THF)(THF)(2): Mono(cyclopentadienyl)lanthanide complex bearing a C-2-symmetric tetradentate Schiff-base ligand

Cp2SmCl(THF) reacts with 0.5 equivalent disodium salts of trans-(+/-)-N,N'-bis(salicylidene)-1,2-cyclohexanediamine give the title complex [(eta(5)-C5H5)Sm(mu-OC20H20N2O)](2)(mu-THF)(THF)(2) (1). X-ray crystal determination shows that the molecule is a dimer, in which two (eta(5)C(5)H(5))Sm(mu-OC20H20N2O) units are connected via a THF oxygen and two bridging oxygen atoms of Schiff base ligands. The average Sm-C distance is 2.78(7) Angstrom, while those of Sm-O (bridging THF oxygen) and Schiff base oxygens are 2.79(3) and 2.43(4) Angstrom; respectively. (C) 1998 Elsevier Science Ltd. All rights reserved.

A HIGH-RESOLUTION SOLID-STATE NMR AND DSC STUDY OF MISCIBILITY AND CRYSTALLIZATION BEHAVIOR OF POLY(VINYL ALCOHOL)/POLY(N-VINYL-2-PYRROLIDONE) BLENDS

Blends of crystallizable poly(vinyl alcohol) (PVA) with poly(N-vinyl-2-pyrrolidone) (PVPy) were studied by C-13 cross-polarization/magic angle spinning (CP/MAS) n.m.r. and d.s.c. The C-13 CP/MAS spectra show that the blends were miscible on a molecular level over the whole composition range studied, and that the intramolecular hydrogen bonds of PVA were broken and intermolecular hydrogen bonds between PVA and PVPy formed when the two polymers were mixed. The results of a spin-lattice relaxation study indicate that blending of the two polymers reduced the average intermolecular distance and molecular motion of each component, even in the miscible amorphous phase, and that addition of PVPy into PVA has a definite effect on the crystallinity of PVA in the blends over the whole composition range, yet there is still detectable crystallinity even when the PVPy content is as high as 80 wt%. These results are consistent with those obtained from d.s.c. studies.

SYNTHESIS AND CHARACTERIZATION OF BINUCLEAR ORGANOLANTHANIDE COMPLEXES INVOLVING CYCLOPENTADIENYL AND N-PROPYLOXIDE LIGANDS - X-RAY CRYSTAL-STRUCTURE OF [(C5H5)2YB(MU-OCH2CH2CH3)]2

By the reaction of Cp3Ln (Cp = C5H5; Ln = Dy, Ho, Yb) with equimolar n-propyl alcohol in THF (tetrahydrofuran) at room temperature three new binuclear organolanthanide complexes, [CP2Ln(mu-OCH2CH2CH3)]2 (Ln = Dy, Ho, Yb), have been synthesized, as shown by X-ray single-crystal structure analysis for the complex [Cp2Yb(mu-OCH2CH2CH3)]2. All the complexes were characterized by elemental analysis, IR and MS spectra. The Yb2O2 unit is planar, and the ytterbium atom is coordinated by two Cp ring centroids and two oxygen atoms of two n-propyloxide ligands to form a distorted tetrahedral geometry. The average Yb-C (Cp) bond distance is 2.589(17) angstrom. The average Yb-O distance is 2.199(5) angstrom. The Yb-Yb separation [3.521(1) angstrom] indicates that no metal-metal interaction is present.

SYNTHESIS, THERMAL-STABILITY AND X-RAY CRYSTAL-STRUCTURE OF THE BIS(CYCLOPENTADIENYL)YTTERBIUM NAPHTHOXIDE DERIVATIVE (C5H5)2YB(OC10H7)(THF)

Cp3Yb (Cp = C5H5) reacts with a-naphthol (HNP) in THF to form Cp2Yb(NP)(THF) (1), which crystallizes in the space group P2(1)/n with unit cell dimensions a = 8.084(2), b = 15.996(6), c = 15.973(7) angstrom, beta = 98.95(3), V = 2040.3 angstrom and D(calc.) = 1.69 g cm-3 for Z = 4. Least-squares refinement based on 2242 observed reflections converged to a final R value of 0.081. The average Yb-C(Cp) distance is 2.60(2) angstrom and Yb-O(THF) and Yb-O(NP) distances are 2.30(1) and 2.06(1) angstrom, respectively. The title compound loses the coordinated THF molecule readily by heating under vacuum to give dimeric [Cp2Yb(NP)]2 (2), which undergoes disproportionation to give Cp3Yb and Yb(NP)3 on heating above 230-degrees-C.

Hybrids between olive flounder Paralichthys olivaceus and stone flounder Kareius bicoloratus: karyotype, allozyme and RAPD analyses

The hybrid between olive flounder Paralichthys olivaceus and stone flounder Kareius bicoloratus was produced by artificial insemination of olive flounder eggs with stone flounder sperm. Sinistral and dextral are two types of hybrid progeny after metamorphosis. Karyotypes of both hybrid flounders are the same as those of the two parental species. Of the 22 loci examined from 12 allozymes, 12 confirmed hybridization of the paternal and maternal loci in hybrids and no difference was found in allozyme patterns of sinistral and dextral hybrid fishes. RAPD patterns of these specimens were also studied with 38 primers selected from 104 tested. Among them, the PCR products of 30 primers showed hybridization of the paternal and maternal bands. Genetic variation between hybrids and their parental stocks was analyzed by RAPD using 10 of the above 38 primers. The average heterozygosity and genetic distance were calculated. The results suggested that the filial generation could inherit a little more genetic materials from paternal fish than that from maternal fish.

Microsatellite-centromere distances and microsatellite diversity in different ploidy classes of Chinese shrimp (Fenneropenaeus Chinensis)

This is the first report of microsatellite-centromere mapping in this commercial species Fenneropenaeus Chinensis, and will be important for providing fixed points in the linkage groups of genetic maps. Triploid Chinese shrimp was induced by heat shock. The fertilized eggs were treated either by retention of the first polar body or the second polar body to produce Meiosis I (MI) or Meiosis II (MII) triploid. The triploidy status in each Chinese shrimp could be confirmed by nine polymorphic microsatellite loci, in which the parents with different alleles and the female parents were each heterozygous. The nine loci were mapped in relation to their centromeres in three MII triploid families, which were induced by retention of the second polar bodies after fertilization with sperm. Microsatellite-centromere (M-C) distances ranged from 9.6 cM to 37 cM under the assumption of complete interference. Information on the positions of centromeres in relation to the microsatellite loci will represent a contribution towards assembly of genetic maps in F. chinensis. Twelve polymorphic microsatellites were used to assess the heterozygosity and allelic diversity in different ploidy classes. As expected, triploids were significantly more polymorphic than diploids. The diploids had an average heterozygosity and allelic diversity value of 0.86, whereas the triploids heterozygosity averaged 0.93 and had allelic diversity value of 1.29. However, MI triploids were not significantly more polymorphic than MII in the microsatellite loci.

Distribution pattern of marine flagellate and its controlling factors in the central and north part of the Huanghai Sea in early summer

A survey was carried out in the central and north part of the Huanghai Sea (34.5degrees similar to 37.0degreesN, 120.5degrees similar to124.0degreesE) during June 12 similar to 27, 2000. It was found that the abundance of marine flagellate ranged from 45 to 1278 cell/ml, 479 cell/ml in average. Flagellate was more abundant in the central part than in the north part of Huanghai Sea, and the abundance decreased with the increasing distance from the coast, showing a similar distribution pattern with isotherm. Vertically, high density of flagellate was always presented in the bottom of thermocline, and formed a dense accumulation in the central area of the Huanghai Sea Cold Water Mass. The effects of physical and biological factors on the distribution of marine flagellate in early summer were discussed. Water temperature (especially the existence of thermocline) rather than salinity showed significant effect on the distribution pattern of marine flagellate in the Huanghai Sea in early summer. When comparing the abundance of marine flagellate with that of other microorganisms, it revealed a comparatively stable relationship among these organhisms, with a ratio of heterotrophic bacteria: cyanobacteria: flagellate: dinoflagellate: ciliate being 10(5) 10(3):10(2):10(1):10(0).

Patterns of genetic variation in Swertia przewalskii, an endangered endemic species of the Qinghai-Tibet Plateau

Swertia przewalskii Pissjauk. (Gentianaceae) is a critically endangered and endemic plant of the Qinghai-Tibet Plateau in China. RAPD and ISSR analyses were carried out on a total of 63 individuals to assess the extent of genetic variation in the remaining three populations. Percentage of polymorphic bands was 94% (156 bands) for RAPD and 96% (222 bands) for ISSR. A pairwise distance measure calculated from the RAPD and ISSR data was used as input for analysis of molecular variance (AMOVA). AMOVA indicated that a high proportion of the total genetic variation (52% for RAPD and 56% for ISSR) was found among populations; pairwise Phi(ST) comparisons showed that the three populations examined were significantly different (p < 0.001). Significant genetic differentiation was found based on different measures (AMOVA and Hickory theta(B)) in S. przewalskii (0.52 on RAPD and 0.56 on ISSR; 0.46 on RAPD and 0.45 on ISSR). The differentiation of the populations corresponded to low average gene flow (0.28 based on RAPD and 0.31 based on ISSR), whereas genetic distance-based clustering and coalescent-based assignment analyses revealed significant genetic isolation among populations. Our results indicate that genetic diversity is independent of population size. We conclude that although sexual reproduction and gene flow between populations of S. przewalskii are very limited, they have preserved high levels of genetic diversity. The main factors responsible for the high level of difference among populations are the isolation and recent fragmentation under human disturbance.

磁层-电离层耦合现象的分析研究

The magnetosphere-ionosphere coupling is mainly manifested by the trans- porting processes of energy into the ionosphere , the energy is carried by solar wind and firstly accumulate at the magnetosphere, and the coupling processes also significantly include the interaction between the magnetosphere and ionosphere for mass and energy. At the quiet condition, energy is delivered by the large-scale convection of the geomagnetic field; the huge energy from solar wind bulk will be injected into and consumed at the near magnetosphere and ionosphere by the geomagnetic storm and substorm activities. Aurorae and FACs (Field-aligned currents) are the important phenomena in the coupling processes. In the present work, firstly, we analyze the activity characteristics of auroral precipitating particle, secondly, we study the distribution characters of large-scale field aligned currents (LS FACs) at storm-time using the observations from different satellites at different altitudes. Finally, we investigate the evolution of the geomagnetic field configuration at the nightside sector on the onset of the expansion phase in a substorm event, the substorm event happened at 0430UT to 0630UT on 8th Nov. 2004. The main results as follows： At the first, the data of the estimated power input (EPI) of auroral particles from NOAA/POES (Polar orbiting environmental satellite) for some 30 years have been analyzed. The variation tendencies of the EPI generally coincide with aa, AE and Dst indices. The annual variation of EPI shows equinox peaks and an asymmetric-activity with a higher peak in the winter-hemisphere than in the summer-hemisphere. The diurnal UT variations are different from north and south hemisphere: for north hemisphere, the peak appears at 1200UT, and the relative deviation is 22% to the daily average of the north hemisphere. For south hemisphere, the maximal deviation is 22% at 2000UT. So the diurnal variation of EPI is more dominant than the annual variation which maximal deviation is 3% to 12% for different seasons. Studies on correlations of the hourly average of EPI, Pa, with AE and Dst indices show a correlation coefficient r=0.74 of Pa and AE, and r=-0.55 of Pa and Dst. The hourly EPIs for north and south polar regions, NPa and SPa, show a north-south asymmetry with a higher correlation of SPa and AE (or Dst). Time delays of EPI with respect to magnetic indices are examined, the maximum correlation coefficient of Pa with AE (r=0.78) occurs when the time delay =0, suggesting a synchronous activity of auroral electrojet and auroral precipitating particles, while =1-2h, the correlation coefficient of Pa with Dst is maximum (r=0.57), suggesting that the activity of auroral particle precipitating may influence the ring current on some extent. Sencondly, we use the high-resolution magnetic field vector data of the CHAMP satellite to investigate the distribution of large-scale FACs during the great magnetic storm on 7th to 8th Nov. 2004. The results show that, whether in the northern or southern hemisphere, the number and density of large-scale FACs during the main-phase are more and bigger than these during the recover-phase, and the number of large-scale FACs in morning sector obviously is more than that in afternoon sector. In terms of the magnetic indices, we find that large-scale FACs in morning sector significantly affected by the substorm activities, while in afternoon sector the large-scale FACs mainly indicate the fluctuations of the ring-current in storm time. Accordingly to the former studies, similarly, we find that in the morning sector, the scale of the large-scale FACs move to the high-latitude region, and in the afternoon sector, large-scale FACs distinctly expand to the low-latitude region. During the time periods that the NOAA/POES auroral precipitating particle power data temporally correspond to the large-scale FACs, the more the power of auroral particle is, the more and bigger the number and density of FACs are. At the same time, we use the magnetic field vector data of POLAR obtain a good form of region 1, region 2, and three pieces of cusp FACs during a single transit at 1930UT-2006UT on 07th. And the characteristics of simultaneous electric field and energy particles observations on Polar are coincide with the five FACs pieces. Finally, by means of the observation of Cluster 4 and Goes 10、 Goes 12, we analyze the evolution process of the change of the magnetic field configuration at night sector at the expansion phase of a substorm event which happened during 0430UT to 0630UT on 8th Nov. 2004, we find that the times of the beginning of the polarizations of magnetic field are observed from Goes 10 to Goes 12 then to Cluster 4. So, at the synchronous orbit ( 6.6 RE) to 10RE distance scale of the neutral sheet, the current disruption spread tailward. Simultaneously, the strengthen of the FACs deduced from these satellites’ magnetic field observations are almost consistent with the times of polarizations, as well as the high energy particles injection and the electric field dominant variation. The onset times determined by the magnetic field polarizations from these satellites are all ahead of the onset time that confirmed from the auroral electrojet indices. So, these characters of different observations can be used as the criterions to determine the onset time for the substorms of such type as we studied.

接收函数方法与中国及邻区上地幔间断面的研究

The receiver function method applied in researching the discontinuities in upper mantle was systematically studied in this paper. Using the theoretical receiver functions, the characteristics of P410S and P660S phases were analyzed, and the influencing factors for detection of these phases were discussed. The stability of receiver function was studied, and a new computational method of receiver function, RFSSMS (Receiver Function of Stack and Smooth of Multi seismic-records at a Single station), was put forward. We built initial reference velocity model for the media beneath each of 18 seismic stations respectively; then estimated the buried depths of 410-km and 660-km discontinuities(simply marked as '410' and '660') under the stations by using the arrive time differences of P410S and P660S with P. We developed a new receiver function inversion method -PGARFI (Peeling-Genetic Algorithm of Receiver Function Inversion), to obtain the whole crust and upper mantle velocity structure and the depths of discontinuities beneath a station. The major works and results could be summarized as follows: (1) By analysis of the theoretical receiver functions with different velocity models and different ray parameters, we obtain the knowledge: The amplitudes of P410S and P660S phases are decreasing with the increasing of epicentral distance A , and the arrival time differences of these phases with P are shorter as A is longer. The multiple refracted and/or reflected waves yielded on Moho and the discontinuities in the crust interfere the identification of P410S. If existing LVZ under the lithosphere, some multiple waves caused by LVZ will interfere the identification of P410S. The multiple waves produced by discontinuity lied near 120km depth will mix with P410s phase in some range of epicentral distance; and the multiple waves concerned with the discontinuity lied near 210km depth will interfere the identification of P660S. The epicentral distance for P4i0s identification is limited, the upper limit is 80° . The identification of P660S is not restricted by the epicenter distance obviously. The identification of P410S and P6gos in the theoretical receiver functions is interfered weakly from the seismic wave attenuation caused by the media absorption if the Q value in a reasonable range. (2) The stability of receiver function was studied by using synthetic seismograms with different kind of noise. The results show that on the condition of high signal-noise-ratio of seismic records, the high frequency background noise and the low frequency microseism noise do not influence the calculating result of receiver function. But the media "scattering noise" influence the stability of receiver function. When the scattering effect reach some level, the identification of P4iOs and P66os is difficult in single receiver function which is yielded from only one seismic record. We provided a new method to calculate receiver function, that is, with a group of earthquake records, stacking the R and Z components respectively in the frequency domain, and weighted smooth the stacked Z component, then compute the complex spectrum ratio of R to Z. This method can improve the stability of receiver function and protrude the P4i0s and P66os in the receiver function curves. (3) 263 receiver functions were provided from 1364 three component broadband seismograms recorded at 18 stations in China and adjacent areas for the tele-earthquakes. The observed arrival time differences of P410S and P660S with P were obtained in these receiver functions. The initial velocity model for every station was built according to the prior research results. The buried depths of '410' and '660' under a station were acquired by the way of adjusting the depths of these two discontinuities in the initial velocity model until the theoretical arrival time differences of P410S and P660S with P well conformed to the observed. The results show an obvious lateral heterogeneity of buried depths of ' 410' and (660' . The depth of '410' is shallower beneath BJI, XAN, LZH and ENH, but deeper under QIZ and CHTO, and the average is 403km . The average depth of '660' is 663km, deeper under MDJ and MAJO, but shallower under QIZ and HYB. (4) For inversing the whole crust and upper mantle velocity structure, a new inversion method -PGARFI (Peeling-Genetic Algorithm of Receiver Function Inversion) has- been developed here. The media beneath a station is divided into segments, then the velocity structure is inversed from receiver function from surface to deep successively. Using PGARFI, the multi reflection / refraction phases of shallower discontinuities are isolated from the first order refraction transform phase of deep discontinuity. The genetic algorithm with floating-point coding was used hi the inversion of every segment, and arithmetical crossover and non-uniform mutation technologies were employed in the genetic optimization. 10 independent inversions are completed for every segment, and 50 most excellent velocity models are selected according to the priority of fitness from all models produced in the inversion process. The final velocity structure of every segment is obtained from the weighted average of these 50 models. Before inversion, a wide range of velocity variation with depth and depth range of the main discontinuities are given according to priori knowledge. PGARFI was verified with numerical test and applied in the inversion of the velocity structure beneath HIA station down to 700km depth.

Distance Metric Between 3D Models and 3D Images for Recognition and Classification

Similarity measurements between 3D objects and 2D images are useful for the tasks of object recognition and classification. We distinguish between two types of similarity metrics: metrics computed in image-space (image metrics) and metrics computed in transformation-space (transformation metrics). Existing methods typically use image and the nearest view of the object. Example for such a measure is the Euclidean distance between feature points in the image and corresponding points in the nearest view. (Computing this measure is equivalent to solving the exterior orientation calibration problem.) In this paper we introduce a different type of metrics: transformation metrics. These metrics penalize for the deformatoins applied to the object to produce the observed image. We present a transformation metric that optimally penalizes for "affine deformations" under weak-perspective. A closed-form solution, together with the nearest view according to this metric, are derived. The metric is shown to be equivalent to the Euclidean image metric, in the sense that they bound each other from both above and below. For Euclidean image metric we offier a sub-optimal closed-form solution and an iterative scheme to compute the exact solution.