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 relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs

A concise quantitative model that incorporates information on both environmental temperature M and molecular structures, for logarithm of octanol-air partition coefficient (K-OA) to base 10 (logK(OA)) of PCDDs, was developed. Partial least squares (PLS) analysis together with 14 quantum chemical descriptors were used to develop the quantitative relationships between structures, environmental temperatures and properties (QRSETP) model. It has been validated that the obtained QRSETP model can be used to predict logK(OA) of other PCDDs. Molecular size, environmental temperature (T), q(+) (the most positive net atomic charge on hydrogen or chlorine atoms in PCDD molecules) and E-LUMO (the energy of the lowest unoccupied molecular orbital) are main factors governing logK(OA) of PCDD/Fs under study. The intermolecular dispersive interactions and thus the size of the molecules play a leading role in governing logK(OA). The more chlorines in PCDD molecules, the greater the logK(OA) values. Increasing E-LUMO values of the molecules leads to decreasing logK(OA) values, implying possible intermolecular interactions between the molecules under study and octanol molecules. Greater q(+) values results in greater intermolecular electrostatic repulsive interactions between PCDD and octanol molecules and smaller logK(OA) values. (C) 2002 Elsevier Science B.V. All rights reserved.

Contamination and distribution of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/F) in agriculture fields in Ya-Er Lake area, China

The contamination and distribution of polychlorinated dibeinizo-p-dioxins and dibenzofurans (PCDD/Fs) from two agricultural fields of a heavily polluted lake area in China (Ya-Er Lake) are presented. The vertical distribution pattern of total PCDD/Fs in soil cores reveals that the maximum concentration was in the layer of 20-30 cm. The concentrations in the top layer of soil at the two sites were similar (17.48 ng/kg at Site 1 and 18.10 ng/kg at Site 2), but the maximum concentration of Site 1 (120.8 ng/kg) was two times higher than that of Site 2 (64.39 ng/kg). The maximum concentration of PCDD/Fs in mud cores in rice fields (0-50 cm) at Sites 1 and 2 was in the layer of 0-10 cm. The maximum PCDD/F concentration in the top layer in mud at Site 1 (203.1 ng/kg) was higher than that at Site 2: (143.3 ng/kg). Significant correlations were found between the mind PCDD/Fs and the organic carbon content (R = 0.9743, P< 0,05 at Site 1; R = 0.9821, P< 0.05 at Site 2), the two variables being highly correlated (R = 0.9049, P< 0.05, at Site 1; R = 0.9916, P< 0.05 at Site 2). All correlation coefficients were significant at the 95% level. Concentrations were highly correlated with organic carbon, indicating that sorption to organic carbon was the dominant mechanism. Using principal component analysis, the homologue profiles of soil, mud, and plants (rice and radish) were compared. The PCDD/F patterns in plants were found not to be correlated to those in soil and mud. This suggests that atmospheric deposition may be the main source of PCDD/Fs in rice grain. However, mixed exposure involving uptake mechanisms and atmospheric deposition is considered main the source of PCDD/F pollution in radishes. (C) 2002 Elsevier Science (USA).

Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls

Based on nine quantum chemical descriptors computed by PM3 Hamiltonian, using partial least squares analysis, a significant quantitative structure-property relationship for the logarithm of octanol-air partition coefficients (log K-OA) of polychlorinated biphenyls (PCBs) was obtained. The cross-validated Q(cum)(2) value of the model is 0.962, indicating a good predictive ability. The intermolecular dispersive interactions and thus the size of the PCB molecules play a key role in governing log K-OA. The greater the size of PCB molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) values of the PCBs leads to decreasing log K-OA values, indicating possible interactions between PCB and octanol molecules. Increasing Q(Cl)(+) (the most positive net atomic charges on a chlorine atom) and Q(C)(-) (the largest negative net atomic charge on a carbon atom) values of PCBs results in decreasing log K-OA values, implying possible intermolecular electrostatic interactions between octanol and PCB molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.

Proposal of an Ultracompact Triplexer Using Photonic Crystal Waveguide with an Air Holes Array

We propose an ultracompact triplexer based on a shift of the cutoff frequency of the fundamental mode in a planar photonic crystal waveguide (PCW) with a triangular lattice of air holes. The shift is realized by modifying the radii of the border holes adjacent to the PCW core. Some defect holes are introduced to control the beam propagation. The numerical results obtained by the finite-difference time-domain method show that the presented triplexer can separate three specific wavelengths, i.e. 1310, 1490 and 1550 nm with the extinction ratios higher than - 18 dB. The designed device with a size as compact as 12 mu m x 6.5 mu m is feasible for the practical application, and can be utilized in the system of fiber to the home.

Fabrication of nanoscale metallic air-bridges by introducing a SiO2 sacrificial layer

A new method to fabricate nanoscale metallic air-bridges has been investigated. The pillar patterns of the air-bridge were defined on a SiO2, sacrificial layer by electron-beam lithography combined with inductively coupled plasma etching. Thereafter, the span (suspended part between the pillars) patterns were defined with a second electron-beam exposure on a PMMA/PMMA-MAA resist system. The fabrication process was completed by subsequent metal electron-beam evaporation, lift-off in acetone, and removal of the sacrificial layer in a buffered hydrofluoric (HF) solution. Air-bridges with two different geometries (line-shaped and cross-shaped) were studied in detail. The narrowest width of the air-bridges was around 200 nm, and the typical length of the air-bridges was 2-5 mu m. The advantages of our method are the simplicity of carrying out electron-beam exposure with good reproducibility and the capability of more accurate control of the pillar sizes and shapes of the air-bridge. (C) 2007 Elsevier Ltd. All rights reserved.

Sterilization system for air purifier by combining ultraviolet light emitting diodes with TiO2

BACKGROUND: Ultraviolet light emitting diodes (UV LEDs) were used as a light source in TiO2 photocatalysis because of their many advantages, such as, long life, safety, low pollution, etc. In this experiment, a light source panel was successfully fabricated with UV LEDs, the light intensities of which were relatively uniform.

Determining of the delay time for a heating ventilating and air-conditioning plant using two weighted neural network approach

This paper presents an two weighted neural network approach to determine the delay time for a heating, ventilating and air-conditioning (HVAC) plan to respond to control actions. The two weighted neural network is a fully connected four-layer network. An acceleration technique was used to improve the General Delta Rule for the learning process. Experimental data for heating and cooling modes were used with both the two weighted neural network and a traditional mathematical method to determine the delay time. The results show that two weighted neural networks can be used effectively determining the delay time for AVAC systems.

Optical interleaver based on directional coupler in a 2D photonic crystal slab with triangular lattice of air holes

A small-size optical interleaver based on directional coupler in a 2D photonic crystal slab with triangular lattice of air holes is designed and theoretically simulated using plane wave expansion and finite-difference time-domain method. The interleaver is formed by two parallel and identical photonic crystal slab waveguides which are separated by three rows of air holes. The coupling region is designed below the light line to avoid vertical radiation. The simulated results show that the coupling coefficient is increased and the final length of the interleaver is decreased by enlarging the radius of the middle row of air holes. The transmission properties are analyzed after the interleaver's structure is optimized, and around 100 GHz channel spacing can be got when the length of the interleaver is chosen as 40.5 mu m. (c) 2006 Elsevier B.V. All rights reserved.

Determining of the delay time for a heating ventilating and air-conditioning plant using multi-weights neurons approach

This paper presents an multi weights neurons approach to determine the delay time for a Heating ventilating and air-conditioning (HVAC) plan to respond to control actions. The multi weights neurons is a fully connected four-layer network. An acceleration technique was used to improve the general delta rule for the learning process. Experimental data for heating and cooling modes were used with both the multi weights neurons and a traditional mathematical method to determine the delay time. The results show that multi weights neurons can be used effectively determining the delay time for HVAC systems.

Fabrication of metallic air bridges using multiple-dose electron beam lithography

The techniques of fabricating metallic air bridges using different resists in a one-step electron beam lithography are presented. The exposure process employed a single-layer polymethyl methacrylate (PMMA) or photoresists with either different doses in the span and feet areas or with varying acceleration voltage of the electron beam. The process using photoresists with different doses has produced air bridges more stable than what the PMMA method using various acceleration voltages would achieve. Using this method, air bridges up to 12 mu m long have been fabricated. The length and height of these metallic air bridges vary with the photoresist thickness. (c) 2006 American Institute of Physics.

Structure, fluorescence and stability of CdS nanoparticles prepared in air

CdS nanoparticies were prepared in air and their stability by air annealing was studied. A small change in crystal structure and particle size was observed by air annealing, but a rapid reduction in fluorescence was found. Through investigation, it is revealed that it is the surface change or reconstruction rather than the variation of the size or structure that decreases the fluorescence. The emission of the particles consists with two peaks which are dependent on the excitation energy. The two peaks are considered to be arisen from "two" different sizes of nanoparticles and may be explained in terms of selectively excited photoluminescence. Finally we discuss why the discrete state of nanoparticles are able to be resolved in the photoluminescence excitation spectrum, but could not be differentiated in the absorption spectrum.

Compatibility relationship among reaction equilibria, equivalence principle of reaction approaches, and silicon contamination in semiconductors

This paper discovers some shortcomings in the algorithm for the incorporation of Si into GaAs in the GaAs VPE process. These faults arise from neglecting a link, the compatibility relationship, in chemical thermodynamics. The meaning of said relationship is as follows: In an equilibrium complex system, each species can only contribute one and the same quantity (its equilibrium quantity) to the different equilibria of the various reactions involving it; yet even under this restriction, every equilibrium constant is satisfied, and all the reaction equilibria coexist compatibly in the system. Only by adding the relationship can the equilibrium theory for the complex system be complete. This paper also tells its position in chemical thermodynamics. Such a compatibility concept directly leads to an equivalence principle: In a complex system, a certain species can usually be simultaneously formed by many chemical reactions; when the system has reached equilibrium under fixed environmental conditions, the equilibrium quantity of said species calculated according to each chemical equation of these reactions will be equal and the various reaction approaches will be equivalent, provided that for all the reactants and all the other products of these reactions their equilibrium quantities in the system are respectively taken as corresponding knowns for the calculations, which is extremely useful for seeking a functional relation among the species' equilibrium quantities in a system (Si contamination is one of the examples). Under the guidance of those arguments, the various schools' algorithms for the Si contamination can be uniformized and simplified, and the contamination quantity relation between Si and O, two very important impurities, is found.

Dependence of photoluminescence induced by carbon contamination on GeSi structure

We studied the dependence of photoluminescence induced by carbon contamination on the Ge/GeSi structure. It is found that a carbon and silicon defect complex may be formed in a special structure by opening the in situ high-energy electron diffraction test during growth. There is an important difference in the dependence of photoluminescence on the temperature between the defect complex in our samples and in bulk Si. where the impurity-active center is generated by high-energy electron (about several MeV) irradiation. The quenching temperature of the photoluminescence from the impurity-active center is higher in our Ge/GeSi structure than in bulk Si. The defect complex may serve as an impurity-active center for a possible application in making Si-based light-emitting diodes whose wavelength is around 1.3 mu m in the window of optical communication. (C) 1998 Elsevier Science B.V. All rights reserved.

High-power operation of quantum cascade lasers endured prolonged air-oxidation

High-power strain-compensated In1-xGaxAs/ln(1-y)Al(y)As quantum cascade lasers (lambda similar to 5.5 mu m) are demonstrated. Peak power at least 1.2W per facet for a 32 mu mx2mm uncoated laser stored in ambient condition for 240 days, is obtained at 80 K. Considering the collection efficiency of 60%, the actual output power is 4W at this temperature.