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.

Relationship between charge transfer energies of Yb3+ and Sm3+ and crystal environmental factor

Relationship between charge transfer energies E-CT of Yb3+ and Sm3+ and environmental factors h(e) in various crystals was investigated using a dielectric chemical bond method. Both results show that they have an exponential relation E-CT = A+B exp(-kh(e)), but the exponential factors are different, which indicates that the interaction between the rare earth ions and environment is connected with the kind of rare earth ion. This result provides a method of determining charge transfer energies of Yb3+ and Sm3+ from a crystal structure.

Dependence of charge transfer energy on crystal structure and composition in Eu3+-doped compounds

We report a method for estimating the positions of charge transfer (CT) bands in Eu3+-doped complex crystals. The environmental factor ( he) influencing the CT energy is presented. he consists of four chemical bond parameters: the covalency, the bond volume polarization, the presented charge of the ligand in the chemical bond, and the coordination number of the central ion. These parameters are calculated with the dielectric theory of complex crystals. The relationship between the experimental CT energies and calculated environmental factors was established by an empirical formula. The calculated values are in good agreement with the experimental results. Such a relationship was confirmed by detailed analysis. In addition, our method is also useful to predict the charge-transfer position of any other rare earth ion.

Environmental Mechanics Research in China

By recalling mankind's path during past 50 years in the present article, we mainly highlight the significance of environmental issues today. In particular, two major factors leading to environment deterioration in China such as water resources and coal burning are stressed on. Present-day environmental issues are obviously interdisciplinary, of multiple scales and multi-composition in nature. Therefore, a process-based approach for environment research is absolutely necessarily. A series of sub-processes, either physical, chemical or biological, are subsequently analyzed in order to established reasonable parameterization scheme and credible comprehensive model. And we are now in a position to answer questions still open to us, improve existing somewhat empirical engineering approaches and enhance quantitative accuracy in prediction. To illustrate this process-based research approach, three typical examples associated with the Yangtze River Estuary, Loess Plateau and Tenggeli Desert environments have been dealt with respectively. A theoretical model of vertical flow field accounting for runoff and tide interaction has been established to delineate salinity and sediment motion which are responsible for the formation of mouth bar at the outlet and the ecological evolution there. A kinematic wave theory combined with the revised Green-Ampt infiltration formula is applied to the prediction of runoff generation and erosion in three types of erosion region on the Loess Plateau. Three approaches describing water motion in SPAC system in arid areas at different levels have been improved by introducing vegetation sub-models. However, we have found that the formation of a dry sandy layer and biological crust skin are additional primary causes leading to deterioration of water supply and succession of ecological system.

Kinetics and Force Dependence of P-selectin/PSGL-1 Interactions Measured by AFM

Leukocytes roll along the endothelium of postcapillary venules in response to inflammatory and thrombotic processes. The rolling under hydrodynamic shear forces is a first step in directing leukocytes out of the blood stream into sites of inflammation and is mediated by the selectins, a family of extended, modular, and calcium-dependent lectin receptors. The interactions between P-, E-or L-selectins and their count.

Depth dependence of nanohardness in a CuAlNi single crystal shape memory alloy

Instrumented nanoindentation was employed to study the depth dependence of nanohardness in a CuAlNi single crystal shape memory alloy that exhibits shape memory effect (SME). A Berkovich indenter and a cube comer indenter were used in this study, and the

Dependence of collision frequency on distance between two hard-sphere particles estimated by computer simulation

A Monte Carlo simulation is performed to study the dependence of collision frequency on interparticle distance for a system composed of two hard-sphere particles. The simulation quantitatively shows that the collision frequency drops down sharply as the distance between two particles increases. This characteristic provides a useful evidence for the collision-reaction dynamics of aggregation process for the two-particle system described in the other reference.

Strain Rate Dependence of Plastic Flow in Ce-based Bulk Metallic Glass During Nanoindentation

The strain rate dependence of plastic deformation of Ce60Al15CU10Ni15 bulk metallic glass was studied by nanoindentation. Even though the ratio of room temperature to the glass transition temperature was very high (0.72) for this alloy, the plastic deformation was dominated by shear banding under nanoindentation. The alloy exhibited a critical loading rate dependent serrated flow feature. That is, with increasing loading rate, the alloy exhibited a transition from less prominent serrated flow to pronounced serrated flow during continuous loading but from serrated to smoother flow during stepped loading.

Revelation of a Functional Dependence of the Sum of Two Uniaxial Strengths/Hardness on Elastic Work/Total Work of Indentation

Dimensional and finite element analyses were used to analyze the relationship between the mechanical properties and instrumented indentation response of materials. Results revealed the existence of a functional dependence of (engineering yield strength sigma(E,y) + engineering tensile strength sigma(E,b))/Oliver & Pharr hardness on the ratio of reversible elastic work to total work obtained from an indentation test. The relationship links up the Oliver & Pharr hardness with the material strengths, although the Oliver & Pharr hardness may deviate from the true hardness when sinking in or piling up occurs. The functional relationship can further be used to estimate the SUM sigma(E,y) + sigma(E,b) according to the data of an instrumented indentation test. The sigma(E,y) + sigma(E,b) value better reflects the strength of a material compared to the hardness value alone. The method was shown to be effective when applied to aluminum alloys. The relationship can further be used to estimate the fatigue limits, which are usually obtained from macroscopic fatigue tests in different modes.

Temperature Dependence of the Tribological Properties of Laser Re-Melted Al-Cu-Fe Quasicrystalline Plasma Sprayed Coatings

The aim of this study was to investigate the effect of temperature on tribological properties of plasma-sprayed Al-Cu-Fe quasicrystal (QC) coating after laser re-melting treatment. The laser treatment resulted in a more uniform, denser and harder microstructure than that of the as-sprayed coatings. Tribological experiments on the coatings were conducted under reciprocating motion at high frequency in the temperature range from 25 to 650 degreesC. Remarkable influence of temperature on the friction behavior of the coating was recorded and analyzed. Microstructural analysis indicated that the wear mechanisms of the re-melted QC coatings changed from abrasive wear at room temperature, to adhesive wear at 400 degreesC and severe adhesive wear at 650 degreesC owing to the material transfer of the counterpart ball. It was also observed that the ratio of the icosahedral (i)-phase to beta-Al-50(Fe,CU)(50) phase in the coating was higher after test at 400 'C than that at 650 'C. The variation of the ratio UP of coating and of the property of the counterpart ball and coating with the temperature are the two main factors influencing the wear mechanisms and value of the friction coefficient.

Analysis of Kic and its temperature dependence of metals by a simplified dislocation model

The relative Kic values of metals are calculated with a simplified dislocation model. It is found that the ratio of KIIc to KIc and the temperature dependence of fracture toughness of some metals estimated with this model are consistent with the experimental results.

Phase dependence of electron acceleration in a tightly focused laser beam

Electron acceleration using a tightly focused ultraintensity laser beam is investigated numerically and strong phase dependence is found. The acceleration is periodic to the variety of the initial laser field phase, and the accelerated electrons are emitted in pulses of which the full width is the half period of the laser field. When a 10 PW intense laser beam is used, the electron with energy less than 1 Mev can be accelerated up to energies about 1.4 GeV. The optimal initial condition for electron acceleration is found. (C) 2005 American Institute of Physics.

Laser intensity dependence of high-order harmonic generation from aligned CO2 molecules

We investigate experimentally the high-order harmonic generation from aligned CO2 molecules and demonstrate that the modulation inversion of the harmonic yield with respect to molecular alignment can be altered dramatically by fine-tuning the intensity of the driving laser pulse for harmonic generation. The results can be modeled by employing the strong field approximation including a ground state depletion factor. The laser intensity is thus proved to be a parameter that can control the high-harmonic emission from aligned molecules.