Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT

The octanol-air partition coefficient (K-OA) is a key descriptor of chemicals partitioning between the atmosphere and environmental organic phases. Quantitative structure-property relationships (QSPR) are necessary to model and predict KOA from molecular structures. Based on 12 quantum chemical descriptors computed by the PM3 Hamiltonian, using partial least squares (PLS) analysis, a QSPR model for logarithms of K-OA to base 10 (log K-OA) for polychlorinated naphthalenes (PCNs), chlorobenzenes and p,p'-DDT was obtained. The cross-validated Q(cum)(2) value of the model is 0.973, indicating a good predictive ability of the model. The main factors governing log K-OA of the PCNs, chlorobenzenes, and p,p'-DDT are, in order of decreasing importance, molecular size and molecular ability of donating/accepting electrons to participate in intermolecular interactions. The intermolecular dispersive interactions play a leading role in governing log K-OA. The more chlorines in PCN and chlorobenzene molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) of the molecules leads to decreasing log K-OA values, implying possible intermolecular interactions between the molecules under study and octanol molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.

Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries

In this study, by the use of partial least squares (PLS) method and 26 quantum chemical descriptors computed by PM3 Hamiltonian, a quantitative structure-property relationship (QSPR) model was developed for reductive dehalogenation rate constants of 13 halogenated aliphatic compounds in sediment slurry under anaerobic conditions. The model can be used to explain the dehalogenation mechanism. Halogenated aliphatic compounds with great energy of the lowest unoccupied molecular orbital (E-lumo), total energy (TE), electronic energy (EE), the smallest bond order of the carbon-halogen bonds (BO) and the most positive net atomic charges on an atom of the molecule (q(+)) values tend to be reductively dehalogenated slow, whereas halogenated aliphatic compounds with high values of molecular weight (Mw), average molecular polarizability (a) and core-core repulsion energy (CCR) values tend to be reductively dehalogenated fastest. (C) 2001 Published by Elsevier Science Ltd.

Distribution, transformation, and long-term accumulation of polychlorinated dibenzo-p-dioxins and dibenzofurans in different tissues of fish and piscivorous birds

The present study monitored 10-year-old fish and piscivorous birds from sites contaminated for many Stars. The data reflected the results of actual, long-term environmental exposures, The results demonstrate that different tissues of fish have quite different concentrations of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F), The concentration order of PCDD/F within fish is liver congruent to egg congruent to intestines kidney congruent to hearts gill congruent to bladders > muscle > brain. The concentration order of PCDD/F within piscivorous birds was livers egg congruent to hearts muscle congruent to stomachs brain, The results obtained also demonstrate that the accumulation patterns of piscivorous birds and fish are quite different. The tissues of fish and piscivorous birds have different capacities for bioaccumulation and biotransformation of PCDD/F; variable proportions of TEQs were also found throughout their bodies. In fish, toxic equivalency quotient (TEQ): PCDD/F ratios in various tissues ranged from 0.01 to 0.07, whereas in birds the ratios ranged from 0.07 to 0.43. If the concentrations are normalized with lipid content, the results vary less. The effect of different lipid properties is obvious in the case of brain tissue, which is richer in phospholipids. (C) 2000 Academic Press.

Echolocation range of captive and free-ranging baiji (Lipotes vexillifer), finless porpoise (Neophocaena phocaenoides), and bottlenose dolphin (Tursiops truncatus)

The interclick intervals of captive dolphins are known to be longer than the two-way transit time between the dolphin and a target. In the present study, the interclick intervals of free-ranging baiji, finless porpoises, and bottlenose dolphins in the wild and in captivity were compared. The click intervals in open waters ranged up to 100-200 ms, whereas the click intervals in captivity were in the order of 4-28 ms. Echolocation of free-ranging dolphins appears to adapt to various distance in navigation or ranging, sometimes up to 140 m. Additionally, the difference of waveform characteristics of clicks between species was recognized in the frequency of maximum energy and the click duration. (C) 1998 Acoustical Society of America. [S0001-4966(98)06609-0].

Modification of two-photon excited fluorescence from quantum dots on SiN photonic crystals

We investigate two-photon excited fluorescence from CdSe quantum dots with a center-emitting wavelength of 655 nm on SiN photonic crystals. We find that two-photon excited fluorescence is enhanced by more than 1 order of magnitude in the vertical direction when a photonic crystal is used compared to the fluorescence spectra in the absence of photonic crystals. The spectrum of two-photon excited fluorescence from quantum dots on SiN photonic crystal is observed to shift to blue compared to that from quantum dots on SiN without photonic crystals. (C) 2010 Optical Society of America

Analysis of coupled microcircular resonators coupled to a bus waveguide with high output efficiency

Coupled microcircular resonators tangentially coupled to a bus waveguide, which is between the resonators, are numerically investigated by the finite-difference time-domain technique. For symmetrically coupled microcircular resonators with refractive index of 3.2, radius of 2 mu m, and width of the bus waveguide of 0.4 mu m, a mode Q factor of the order of 105 is obtained for a mode at the frequency of 243 THz. An output coupling efficiency of as high as 0.99 is calculated for a mode with a Q factor ranging from 10(3) to 10(4). The mode Q factor is 2 orders larger than that of the modes confined in a single circular resonator tangentially coupled to the same bus waveguide. Furthermore, the high Q traveling modes in the coupled microcircular resonators are suitable for optical single processing.

Recent progresses of Si-based photonics in chinese main land

Si-based photonic materials and devices, including SiGe/Si quantum structures, SOI and InGaAs bonded on Si, PL of Si nanocrystals, SOI photonic crystal filter, Si based RCE (Resonant Cavity Enhanced) photodiodes, SOI TO (thermai-optical) switch matrix were investigated in Institute of Serniconductors, Chinese Academy of Sciences. The main results in recent years are presented in the paper. The mechanism of PL from Si NCs embedded in SiO2 matrix was studied, a greater contribution of the interface state recombination (PL peak in 850 similar to 900 nm) is associated with larger Si NCs and higher interface state density. Ge dots with density of order of 10(11) cm(-2) were obtained by UHV/CVD growth and 193 nm excimer laser annealing. SOI photonic crystal filter with resonant wavelength of 1598 nm and Q factor of 1140 was designed and made. Si based hybrid InGaAs RCE PD with eta of 34.4% and FWHM of 27 nut were achieved by MOCVD growth and bonding technology between InGaAs epitaxial and Si wafers. A 16x16 SOI optical switch matrix were designed and made. A new current driving circuit was used to improve the response speed of a 4x4 SOI rearrangeable nonblocking TO switch matrix, rising and failing time is 970 and 750 ns, respectively.

Enhancement of conductivity and transmittance of ZnO films by post hydrogen plasma treatment

We studied the effects of hydrogen plasma treatment on the electrical and optical properties of ZnO films deposited by radio frequency magnetron sputtering. It is found that the ZnO H film is highly transparent with the average transmittance of 92% in the visible range. Both carrier concentration and mobility are increased after hydrogen plasma treatment, correspondingly, the resistivity of the ZnO H films achieves the order of 10(-3) cm. We suggest that the incorporated hydrogen not only passivates most of the defects and/or acceptors present, but also introduces shallow donor states such as the V-O-H complex and the interstitial hydrogen H-i. Moreover, the annealing data indicate that H-i is unstable in ZnO, while the V-O-H complex remains stable on the whole at 400 degrees C, and the latter diffuses out when the annealing temperature increases to 500 degrees C. These results make ZnO H more attractive for future applications as transparent conducting electrodes.

Enhanced Proton Conduction in Polymer Electrolyte Membranes as Synthesized by Polymerization of Protic Ionic Liquid-Based Microemulsions

Proton-conducting membranes were prepared by polymerization of microemulsions consisting of surfactant-stabilized protic ionic liquid (PIL) nanodomains dispersed in a polymerizable oil, a mixture of styrene and acrylonitrile. The obtained PIL-based polymer composite membranes are transparent and flexible even though the resulting vinyl polymers are immiscible with PIL cores. This type of composite membranes have quite a good thermal stability, chemical stability, tunability, and good mechanical properties. Under nonhumidifying conditions, PIL-based membranes show a conductivity up to the order of 1 x 10(-1) S/cm at 160 degrees C, due to the well-connected PIL nanochannels preserved in the membrane. This type of polymer conducting membranes have potential application in high-temperature polymer electrolyte membrane fuel cells.

Investigation of mode coupling in a microdisk resonator for realizing directional emission

Mode coupling between the whispering-gallery modes (WGMs) is numerically investigated for a two-dimensional microdisk resonator with an output waveguide. The equilateral-polygonal shaped mode patterns can be constructed by mode coupling in the microdisk, and the coupled modes can still keep high quality factors (Q factors). For a microdisk with a diameter of 4.5 mu m and a refractive index of 3.2 connected to a 0.6-mu m-wide output waveguide, the coupled mode at the wavelength of 1490 nm has a Q factor in the order of 10(4), which is ten times larger than those of the uncoupled WGMs, and the output efficiency defined as the ratio of the energy flux confined in the output waveguide to the total radiation energy flux is about 0.65. The mode coupling can be used to realize high efficiency directional-emission microdisk lasers. (C) 2009 Optical Society of America

The diphasic nc-Si/a-Si : H thin film with improved medium-range order

A series of silicon film samples were prepared by plasma enhanced chemical vapor deposition (PECVD) near the threshold from amorphous to nanocrystalline state by adjusting the plasma parameters and properly increasing the reactions between the hydrogen plasma and the growing surface. The microstucture of the films was studied by micro-Raman and Fourier transform infrared (FTIR) spectroscopy. The influences of the hydrogen dilution ratio of silane (R-H = [H-2]/[SiH4]) and the substrate temperature (T-s) on the microstructural and photoelectronic properties of silicon films were investigated in detail. With the increase of RH from 10 to 100, a notable improvement in the medium-range order (MRO) of the films was observed, and then the phase transition from amorphous to nanocrystalline phase occurred, which lead to the formation of diatomic hydrogen complex, H-2* and their congeries. With the increase of T-s from 150 to 275 degreesC, both the short-range order and the medium range order of the silicon films are obviously improved. The photoconductivity spectra and the light induced changes of the films show that the diphasic nc-Si/a-Si:H films with fine medium-range order present a broader light spectral response range in the longer wavelength and a lower degradation upon illumination than conventional a-Si:H films. (C) 2004 Elsevier B.V. All rights reserved.

Theoretical investigation on the phase stability of Nd2Fe14B and site preference of V, Cr, Mn, Zr and Nb

The stability of the excellent permanent magnetic compound Nd2Fe14B and substitution of Fe in the compound by V, Cr, Mn, Zr and Nb are investigated by using interatomic pair potentials which are converted from lattice-inversion method. Calculation shows that the substitution always makes the cell volume larger, and the increase of the volume is almost linear with substituent concentration. The calculated cohesive energy shows that the preferential order of substitution of Fe is Nb, V, Cr, Mn, Zr. Nevertheless, all the five substituting elements should most preferentially replace Fe in the j(2)' site, which has the greatest space among all six Fe sites. (C) 2005 Elsevier B.V. All rights reserved.

Research progress of electronic properties of self-assembled semiconductor quantum dots

Self-assembled semiconductor quantum dot is a new type of artificially designed and grown function material which exhibits quantum size effect, quantum interference effect, surface effect, quantum tunneling-Coulumb-blockade effect and nonlinear optical effect. Due to its advantages of less crystal defects and relatively simpler fabrication technology, this material may be of important value in the research of future nanoelectronic device. In the order of vertical transport, lateral transport and charge storage, recent advances in the electronic properties of this material are brefly introduced, and the problems and perspectives are analyzed.

Structural and optical investigation of Mn-doped ZnS nanocrystals

Using a solution-based chemical method, we have prepared ZnS nanocrystals doped with high concentration of Mn2+. The X-ray diffraction analysis confirmed a zinc blende structure. The average size was about 3 nm. Photoluminescence spectrum showed room temperature emission in the visible spectrum, which consisted of the defect-related emission and the T-4(1)-(6)A(1) emission of Mn2+ ions. Compared with the undoped sample, the luminescence of the ZnS:Mn sample is enhanced by more than an order of magnitude, which indicated that the Mn2+ ions can efficiently boost the luminescence of ZnS nanocrystals.

Structure and magnetic properties of ScFe6Ga6-type RCo5Ga7 (R = Y, Tb, Dy, Ho and Er)

The structure and magnetic properties of the RCo5Ga7 (R = Y, Tb, Dy, Ho and Er) compounds with the ScFe6Ga6-type structure have been studied. The stability of RCo5Ga7 is closely related with the ratio of the metal radii R-RE/R-(Co,R-Ga). With R-RE/R-(Co,R-Ga) less than or equal to 1.36, the compounds can be stabilized in the ScFe6Ga6-type structure. The lattice of RCo5Ga7 shrinks as the atomic order of R increases, and it is consistent with the lanthanide contraction. The structure analysis based on X-ray diffraction patterns reveals that in the orthorhombic RCo5Ga7 (Immm), R occupies the 2a site, and Co enters into the 8k and the 4h sites, and Ga is at the 4e, 4f, 4g, 4h and 8k sites. The interatomic distances and the coordination numbers of RCo5Ga7 are provided from the refinement results. The short interatomic distance (less than 2.480 Angstrom) between the Co ions results in the negative magnetic interaction, which does not favor ferromagnetic ordering. The magnetic moment of YCo5Ga7 is absent, and RCo5Ga7 (R = Tb, Dy, Ho and Er) may have long-range magnetic ordering with the paramagnetic Curie temperature lower than 5 K. (C) 2004 Elsevier Inc. All rights reserved.