Studies on the adsorption equilibrium and kinetics of pentachlorophenol on suspended particulate matter of Donghu Lake water

In this paper, the adsorption equilibrium and kinetic behaviors of pentachlorophenol (PCP) on suspended particulate matter (SPM) in Donghu Lake water were investigated. The Langmuir and Freundlich adsorption models were applied to describe the equilibrium isotherms and their constants were evaluated. The results indicated that the adsorption of PCP on Donghu Lake SPM followed the Freundlich isotherm. Furthermore, the first order Lagergren rate equation and the pseudo-second order rate equation were used to describe the kinetic behaviors of PCP adsorption on Donghu Lake SPM, the rate constants were determined, and the kinetic process of the adsorption of PCP on Donghu Lake SPM followed the second order kinetic model.

Fourier spectrum based extraction of an equivalent trap state density in indium gallium zinc oxide transistors

Segregating the dynamics of gate bias induced threshold voltage shift, and in particular, charge trapping in thin film transistors (TFTs) based on time constants provides insight into the different mechanisms underlying TFTs instability. In this Letter we develop a representation of the time constants and model the magnitude of charge trapped in the form of an equivalent density of created trap states. This representation is extracted from the Fourier spectrum of the dynamics of charge trapping. Using amorphous In-Ga-Zn-O TFTs as an example, the charge trapping was modeled within an energy range of ΔEt 0.3 eV and with a density of state distribution as Dt(Et-j)=Dt0exp(-ΔEt/ kT)with Dt0 = 5.02 × 1011 cm-2 eV-1. Such a model is useful for developing simulation tools for circuit design. © 2014 AIP Publishing LLC.

Preliminary study on the photoproduction of hydroxyl radicals in aqueous solution with Aldrich humic acid, algae and Fe(III) under high-pressure mercury lamp irradiation

Under a high-pressure mercury lamp (HPML) and using an exposure time of 4 h, the photoproduction of hydroxyl radicals ((OH)-O-.) could be induced in an aqueous solution containing humic acid (HA). Hydroxyl radicals were determined by high-performance liquid chromatography using benzene as a probe. The results showed that (OH)-O-. photoproduction increased from 1.80 to 2.74 muM by increasing the HA concentration from 10 to 40 mg L-1 at an exposure time of 4 h (pH 6.5). Hydroxyl radical photoproduction in aqueous solutions of HA containing algae was greater than that in the aqueous solutions of HA without algae. The photoproduction of (OH)-O-. in the HA solution with Fe(111) was greater than that of the solution without Fe(III) at pH ranging from 4.0 to 8.0. The photoproduction of (OH)-O-. in HA solution with algae with or without Fe(111) under a 250 W HPML was greater than that under a 125 W HPML. The photoproduction of (OH)-O-. in irradiated samples was influenced by the pH. The results showed that HPML exposure for 4 h in the 4-8 pH range led to the highest (OH)-O-. photoproduction at pH 4.0.

Water solubility enhancement of phthalates by cetyltrimethylammonium bromide and beta-cyclodextrin

Water solubility enhancements of six phthalates (five aliphatic phthalates and one phenyl phthalate) by cetyltrimethylammonium bromide (CTAB) and beta-cyclodextrin (beta-CD) were studied at 25 degreesC. The solubilities of these plithalates are remarkably enhanced by CTAB solutions above the critical micelle concentration (cmc). Only marginal enhancement of phthalate solubility was observed in solutions containing CTAB below its cmc and beta-CD at low concentrations (less than 5 mM). The solubility enhancements of the plithalates are proportional to the added amount of CTAB and beta-CD. Partition coefficients of the plithalates between monomeric CTAB surfactant and water (K-MN) and between CTAB micelle and water K-MC) were estimated from the experimental data. The mechanisms of solubility enhancements by CTAB and beta-CD were discussed. A log-linear equation was proposed and evaluated for the solubilization by CTAB below cmc, while the previously proposed linear partitioning model was questioned. The structures of the complexes formed between plithalates and beta-CD were proposed, and the formation constants were estimated. The values of log K-MC, log K-MN, and log Kbeta-CD of the plithalates were found to correlate linearly with the log K-OW of plithalates, with the exception of the solid phenyl phthalate.

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.

UV-sensitive P compounds: Release mechanism, seasonal fluctuation and inhibitory effects on alkaline phosphatase activity in a shallow Chinese freshwater lake (Donghu Lake)

Filtrable phosphorus compounds in a shallow Chinese freshwater lake (Donghu Lake) were fractionated by Sephadex G-25 gel-filtration chromatography. Some portions of those compounds released soluble reactive phosphorus upon irradiation with low dose ultraviolet light. Catalase and a hydroxyl radical scavenger (mannitol) markedly prevented photosensitive phosphorus release. The observed effects may be explained by the action of oxidizing reagents such as hydroxyl radicals, produced in photochemical reactions between UV irradiation and humic substances in the water. There was a strong seasonality in UV-sensitive P (UVSP) release. Michaels constants (K-m) of total alkaline phosphatase in the lake water showed a direct positive relation to UVSP. Plot of K-m against the UVSP/phosphomonoester ratio reveals a strong relationship between the two variables. These results suggest that in some situations UVSP may be a competitive inhibitor of alkaline phosphatase activity in the lake. The competitive inhibition of fractionated UVSP on alkaline phosphatase reagent (Sigma) apparently supports this hypothesis.

First-principles study of UC2 and U2C3

The electronic structure and mechanical properties Of UC2 and U2C3 have been systematically investigated using first-principles calculations by the projector-augmented-wave (PAW) method. Furthermore, in order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the generalized gradient approximation +U formalisms for the exchange-correlation term. We show that our calculated structural parameters and electronic properties for UC2 and U2C3 are in good agreement with the experimental data by choosing an appropriate Hubbard U = 3 eV. As for the chemical bonding nature, the contour plot of charge density and total density of states suggest that UC2 and U2C3 are metallic mainly contributed by the 5f electrons, mixed with significant covalent component resulted from the strong C-C bonds. The present results also illustrate that the metal-carbon (U-C) bonding and the carbon-carbon covalent bonding in U2C3 are somewhat weaker than those in UC2, leading to the weaker thermodynamic stability at high temperature as observed by experiments.

Mechanical and chemical bonding properties of ground state BeH2

The crystal structure, mechanical properties and electronic structure of ground state BeH2 are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at equilibrium volume are well consistent with experimental results. Elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. The bulk modulus B, Shear modulus G, Young's modulus E, and Poisson's ratio upsilon are deduced from the elastic constants. The bonding nature in BeH2 is fully interpreted by combining characteristics in band structure, density of states, and charge distribution. The ionicity in the Be-H bond is mainly featured by charge transfer from Be 2s to H 1s atomic orbitals while its covalency is dominated by the hybridization of H 1s and Be 2p states. The Bader analysis of BeH2 and MgH2 are performed to describe the ionic/covalent character quantitatively and we find that about 1.61 (1.6) electrons transfer from each Be (Mg) atom to H atoms.

First-principles study of ground-state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of ThO2 are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO2 are all smaller by approximately 25% compared with those of fluorite ThO2. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO2 is 22.4 GPa. The electronic structure and bonding nature of fluorite ThO2 are fully analyzed, and show that the Th-O bond displays a mixed ionic/covalent character. The phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 GPa, consistent with recent experimental measurement by ldiri et al. [1]. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 GPa.

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH2 and Th4H15) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th-H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH2 and Th4H15 are different due to their different hydrogen concentration. It is found that while in ThH2 about 1.5 electrons transfer from each Th atom to H, in Th4H15 the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH2 accords well with experiments. In addition we show that ThH2 in the fluorite phase is mechanically and dynamically unstable.

Magnetic anisotropies of laterally confined structures of epitaxial Fe films on GaAs (001)

We have investigated magnetic properties of laterally confined structures of epitaxial Fe films on GaAs (001). Fe films with different thicknesses were grown by molecular-beam epitaxy and patterned into regular arrays of rectangles with varying aspect ratios. In-plane magnetic anisotropy was observed in all of the patterned Fe films both at 15 and 300 K. We have demonstrated that the coercive fields can be tuned by varying the aspect ratios of the structures. The magnitudes of the corresponding anisotropy constants have been determined and the shape anisotropy constant is found to be enhanced as the aspect ratio is increased.

Microstructure and strain analysis of GaN epitaxial films using in-plane grazing incidence x-ray diffraction

This paper investigates the major structural parameters, such as crystal quality and strain state of (001)-oriented GaN thin films grown on sapphire substrates by metalorganic chemical vapour deposition, using an in-plane grazing incidence x-ray diffraction technique. The results are analysed and compared with a complementary out-of-plane x-ray diffraction technique. The twist of the GaN mosaic structure is determined through the direct grazing incidence measurement of (100) reflection which agrees well with the result obtained by extrapolation method. The method for directly determining the in-plane lattice parameters of the GaN layers is also presented. Combined with the biaxial strain model, it derives the lattice parameters corresponding to fully relaxed GaN films. The GaN epilayers show an increasing residual compressive stress with increasing layer thickness when the two dimensional growth stage is established, reaching to a maximum level of -0.89 GPa.

Investigation of gain recovery for InAs/GaAs quantum dot semiconductor optical amplifiers by rate equation simulation

The gain recoveries in quantum dot semiconductor optical amplifiers (QD SOAs) are numerically studied by rate equation simulation. Similar to the optical pump-probe experiment, the injection of double 150 fs optical pulses is used to simulate the gain recovery of a weak continuous signal under different injection levels, inhomogeneous broadenings, detuning wavelengths, and pulse signal energies for the QD SOAs. The obtained gain recoveries are then fitted by a response function with multiple exponential terms to determine the response times. The gain recovery can be described by three exponential terms with the time constants, which can be explained as carrier relaxation from the excited state to the ground state, carrier captured by the excited state from the wetting layer, and the supply of the wetting layer carriers. The fitted lifetimes decrease with the increase of the injection currents under gain unsaturation, slightly decrease with the decrease of inhomogeneous broadening of QDs, and increase with the increase of detuning wavelength between continuous signal and pulse signal and the increase of the pulse energy.

Multiple valley couplings in nanometer Si metal-oxide-semiconductor field-effect transistors

We investigate the couplings between different energy band valleys in a metal-oxide-semiconductor field-effect transistor (MOSFET) device using self-consistent calculations of million-atom Schrodinger-Poisson equations. Atomistic empirical pseudopotentials are used to describe the device Hamiltonian and the underlying bulk band structure. The MOSFET device is under nonequilibrium condition with a source-drain bias up to 2 V and a gate potential close to the threshold potential. We find that all the intervalley couplings are small, with the coupling constants less than 3 meV. As a result, the system eigenstates derived from different bulk valleys can be calculated separately. This will significantly reduce the simulation time because the diagonalization of the Hamiltonian matrix scales as the third power of the total number of basis functions. (C) 2008 American Institute of Physics.

Elasticity, band structure, and piezoelectricity of BexZn1-xO alloys

Lattice constants, elasticity, band structure and piezoelectricity of hexagonal wideband gap BexZn1-xO ternary alloys are calculatedusing firstprinciples methods. The alloys' lattice constants obey Vegard's law well. As Be concentration increases, the bulk modulus and Young's modulus of the alloys increase, whereas the piezoelectricity decreases. We predict that BexZn1-xO/GaN/substrate (x = 0.022) multilayer structure can be suitable for high-frequency surface acoustic wave device applications. Our calculated results are in good agreement with experimental data and other theoretical calculations. (c) 2008 Elsevier B.V. All rights reserved.