Theoretical study of molecular conduction: I. Effective Green's function based on perturbation theory

There have been many experimental and theoretical studies on molecular conduction, as it is a fundamental parameter in the study of molecular‐scale electronics. We have investigated the features of molecular conduction using a Green's function method, which has often been used to solve problems in quantum transport and is also effective in elucidating electron transport in molecules. We have obtained the novel effective Green's functions, including the first‐order energy corrections, by accommodating the self‐energy of the electrodes as perturbation terms. Although these approximate Green's functions only provide information on the first‐order energy corrections, they can involve the elementary properties of molecular conduction. We propose a scheme for the analysis of the relations between molecular orbitals and their roles in molecular conduction and present analytical calculations for normal and cyclic polyenes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

用透射电镜和火焰原子吸收法分析大气总悬浮颗粒物

以大气总悬浮颗粒物为主要研究对象,用透射电镜观察其形貌,污染特征明显;用火焰原子吸收法测定其水溶性常规元素K、Na、Ca和Mg。K、Na、Ca和Mg的检出限分别为0.105、0.124、0.259和0.237mg/kg,线性相关系数不低于0.9979,加标回收率为90.0%～95.0%,测定结果的相对标准偏差为0.6%～2.1%(n=6)。     

Construction of database of effective energy‐loss functions

Effective energy‐loss functions for Al, Cu, Ag and Au were derived from the reflection electron energy‐loss spectroscopy (REELS) spectra for 1 keV electrons using extended Landau theory. Features of the obtained effective energy‐loss functions are close to those of optical surface energy‐loss functions, revealing the significant contribution of the low energy loss below a few tens of electron‐volts in the REELS spectrum for Cu, Ag and Au. The REELS spectra were reproduced using the newly derived effective energy‐loss functions, leading to the confirmation that this type of database of the effective energy‐loss function is very useful not only for more comprehensive understanding of the measured spectrum of surface electron spectroscopies but also for practical background subtraction in surface electron spectroscopy. Copyright © 2003 John Wiley & Sons, Ltd.     

Characterization of chromate conversion coating on AA7075‐T6 aluminum alloy

Chromate conversion coatings (CCCs) on AA7075‐T6 were characterized using scanning electron microscopy, focused ion beam sectioning and scanning transmission electron microscopy with nano‐electron dispersive spectroscopy line profiling. The thickness and composition of the CCC was different at different locations on the heterogeneous microstructure of AA7075‐T6. The coating formed on the matrix phase was much thicker than that formed on the coarse Al–Cu–Mg, Al–Fe–Cu and Mg–Si intermetallic particles. Nano‐electron dispersive spectroscopy line profiling indicated that the coating on the Al–Fe–Cu particles was similar to the CCC formed on the phase matrix, primarily a chromium oxide. However, the coatings on the Al–Cu–Mg and Mg–Si particles were mixed Al/Mg/Cr oxide and Mg oxide, respectively. The growth of CCC followed a linear‐logarithmic kinetic rate law. The observations of this study support the sol‐gel model of CCC formation. Copyright © 2004 John Wiley & Sons, Ltd.     

The physical properties of pressure sensitive rubber composites

Nitrile butadiene rubber, NBR, structural foam of different apparent densities was obtained by using different concentrations of foaming agent, azodicarbonamide, ADC/K. The true stress-strain characteristics, in case of compression, of foamed samples after the application of cyclic stress-strain were measured. The effect of the cyclic stress-strain on strain energy density of ADC/K foaming agent-filled NBR rubber composites was studied. The mechanical parameters were found to depend on the foaming agent concentration and on the pre-cyclic fatigue number. Results also indicated that the strain energy decreased with filler concentration.The effects of the cyclic stress-strain on the conductivity of ADC/K foaming agent-filled NBR rubber composites were studied. The electrical properties were found to depend on the foaming agent concentration, the strain amplitude and the number of stress-strain cycles of pre-strain. This study was assisted by the current-voltage characteristics which were measured under the effect of different compression ratios: 0%, 5%, 10%, 15%, 20%, 25% and 30%. The free current carrier mobility and the equilibrium concentration of charge carriers in the conduction band were produced as functions of compressive strain. Results also indicate that there is a linear variation between pressure and conductivity for all samples, which means that these samples can be used as a pressure sensor.     

Dynamic light scattering and cryogenic transmission electron microscopy investigations on metallo-supramolecular aqueous micelles: evidence of secondary aggregation

Metallo-supramolecular diblock copolymers consisting of a polystyrene (PS) block connected to a poly(ethylene oxide) (PEO) block by a bis(terpyridine)ruthenium complex (PS₂₀-[Ru]-PEO _y ) were used to prepare aqueous micelles. The length of the PS block was kept constant, while two PEOs of different molecular weight were used. The resulting hydrated micelles and aggregates were characterized by a combination of cryogenic transmission electron microscopy (cryo-TEM) and dynamic light scattering measurements. The results were compared to those obtained for a covalent counterpart (PS₂₂-b-PEO₇₀). Cryogenic transmission electron microscopy allowed visualization of the PS core of the micelles. Moreover, the aggregates result from clustering of individual micelles.     

A class of multiple shrinkage estimators

Based on a sample of size n, we investigate a class of estimators of the mean of a p-variate normal distribution with independent components having unknown covariance. This class includes the James-Stein estimator and Lindley's estimator as special cases and was proposed by Stein. The mean squares error improves on that of the sample mean for p3. Simple approximations imations for this improvement are given for large n or p. Lindley's estimator improves on that of James and Stein if either n is large, and the coefficient of variation of is less than a certain increasing function of p, or if p is large. An adaptive estimator is given which for large samples always performs at least as well as these two estimators.     

Microstructural and physicochemical study of the buried Fe/AlGaAs(100) interface by transmission electron microscopy and x‐ray emission spectroscopy

Among the magnetic metal/semiconductor contacts, the Fe/GaAs system has been widely studied owing to its potential applications in electronic devices. In contrast, there are not many studies concerning the Fe/Al_xGa_1?xAs contact, and in particular there are no reports concerning the changes induced in the interfacial zone by the presence of Al. In this work, thin polycrystalline iron films were deposited by ion beam sputtering at room temperature on a 300 nm thick Al_0.25Ga_0.75As layer grown by molecular beam epitaxy onto GaAs(001). X‐ray diffraction analysis showed that the iron films are polycrystalline, and indications of a (002) texture of the film were observed. The fine scale analysis of the interface was achieved by high‐resolution transmission electron microscopy (HRTEM) observations, the results of which are compared with the physicochemical information obtained from electron‐induced x‐ray emission spectroscopy, by analysing the Al 3p valence states at the Fe/Al_xGa_1?xAs interface. The HRTEM experiments on cross‐section samples indicate that the interfacial zone between iron and AlGaAs is limited to <1.5 nm in thickness. X‐ray emission spectroscopy showed the presence of Al atoms in an FeAl‐like environment at the interface, and the existence of wrong bonds and point defects. The estimated width of the perturbed interface (2.0 ± 0.5 nm) is in agreement with the HRTEM results. Copyright © 2003 John Wiley & Sons, Ltd.     

Determination of the Thermal Degradation Kinetic Parameters of Carbon Fibre Reinforced Epoxy Using TG

In this work, a kinetic study on the thermal degradation of carbon fibre reinforced epoxy is presented. The degradation is investigated by means of dynamic thermogravimetric analysis (TG) in air and inert atmosphere at heating rates from 0.5 to 20°C min⁻¹ . Curves obtained by TG in air are quite different from those obtained in nitrogen. A three-step loss is observed during dynamic TG in air while mass loss proceeded as a two step process in nitrogen at fast heating rate. To elucidate this difference, a kinetic analysis is carried on. A kinetic model described by the Kissinger method or by the Ozawa method gives the kinetic parameters of the composite decomposition. Apparent activation energy calculated by Kissinger method in oxidative atmosphere for each step is between 40–50 kJ mol⁻¹ upper than E _a calculated in inert atmosphere. The thermo-oxidative degradation illustrated by Ozawa method shows a stable apparent activation energy (E _a ≈130 kJ mol⁻¹ ) even though the thermal degradation in nitrogen flow presents a maximum E _a for 15% mass loss (E _a ≈60 kJ mol⁻¹ ). This revised version was published online in July 2006 with corrections to the Cover Date.     

Quenching of Flame Propagation with Heat Loss

The steady propagation of a planar laminar premixed flame, with a one-step exothermic reaction and linear heat loss, is studied. The corresponding travelling wave equations are solved numerically. The dependence of the flame velocity on the heat loss parameter is determined and compared with known results obtained by asymptotic expansion and other approximations. Due to the introduction of an ignition temperature the problem can be reduced to a bounded interval (of length L) and the graph of flame speed versus heat loss parameter can be parametrised by L. The numerical method is tested in the case of a step function nonlinearity when the exact solution of the differential equations can also be calculated.