A density function theory study on the properties and decomposition of CF3OF

The density function theory was used to calculate the potential energy surface for the decomposition of CF3OF. The geometries, vibrational frequencies and energies of all stationary points were obtained. The calculated harmonic frequencies agreed well with the experimental ones. Three decomposition channels of CF3OF were studied. The calculated reaction enthalpy (29.85 kcal/mol) of the elimination reaction CF3OF --> CF2O + F-2 was in good agreement with the experimental value (27.7 kcal/mol). The O-F bond of CF3OF is broken easily by comparing the energies, while the decomposition channel to yield the CF30 and F radicals is the main reaction path. (C) 2002 Published by Elsevier Science B.V.

A velocity map ion-imaging study on C2H5SH and C3H7SH photodissociation at 243 nm

Photodissociation dynamics Of C2H5SH, i-C-3-H7SH and n-C3H7SH at 243.1 nm were investigated using velocity map ion-imaging method. H-atom photolysis products were detected by a (2 + 1) resonance enhanced ionization scheme. Both the angular distribution and translational energy distribution of the H-atom elimination processes were determined from the ion images of the H-atom products. The experimental results indicate that the H-atom eliminations from these molecules are mainly direct and fast dissociation processes from a repulsive potential energy state. And a more statistical dissociation process that likely occurs oil the ground state via internal conversion has also been observed. Dissociation energies of the S-H bonds are also derived from the H-atom product translational energy distributions. (C) 2002 Elsevier Science B.V. All rights reserved.

Modeling All-sky Global Solar Radiation Using MODIS Atmospheric Products: A Case Study in Qinghai-Tibet Plateau

The surface solar radiation (SSR) is of great importance to bio-chemical cycle and life activities. However, it is impossible to observe SSR directly over large areas especially for rugged surfaces such as the Qinghai-Tibet Plateau. This paper presented an improved parameterized model for predicting all-sky global solar radiation on rugged surfaces using Moderate Resolution Imaging Spectroradiometer (MODIS) atmospheric products and Digital Elevation Model (DEM). The global solar radiation was validated using 11 observations within the plateau. The correlation coefficients of daily data vary between 0.67-0.86, while those of the averages of 10-day data are between 0.79-0.97. The model indicates that the attenuation of SSR is mainly caused by cloud under cloudy sky, and terrain is an important factor influencing SSR over rugged surfaces under clear sky. A positive relationship can also be inferred between the SSR and slope. Compared with horizontal surfaces, the south-facing slope receives more radiation, followed by the west- and east-facing slopes with less SSR, and the SSR of the north-facing slope is the least.

Study on the Cell Structure and Compressive Behavior of Biodegradable Poly(epsilon-caprolactone) Foam

Biodegradable poly(e-caprolactone) (PCL) foams with a series of controlled structures were prepared by using chemical foaming method. The cell morphology was detected by scanning electron microscope (SEM). The compressive behavior of the foams was investigated by uniaxial compression test. The effect of density and structural parameters on the foam compressive behavior was analyzed. It was found that the relative compressive modulus has a power law relationship with relative density. Increasing of both the cell wall thickness and the cell density lead to higher compressive modulus of the foam; however, the cell size has no distinct effect on compressive behavior.

Lattice Boltzmann study of hydrodynamic effects in lamellar ordering process of two-dimensional quenched block copolymers

By incorporating self-consistent field theory with lattice Boltzmann method, a model for polymer melts is proposed. Compared with models based on Ginzburg-Landau free energy, our model does not employ phenomenological free energies to describe systems and can consider the chain topological details of polymers. We use this model to study the effects of hydrodynamic interactions on the dynamics of microphase separation for block copolymers. In the early stage of phase separation, an exponential growth predicted by Cahn-Hilliard treatment is found. Simulation results also show that the effect of hydrodynamic interactions can be neglected in the early stage.

Molecular dynamics study on the phase diagrams of linear and branched chain molecules

The particle transfer molecular dynamics is used to study the phase equilibria of linear and branched chain molecules. The scaling of the critical temperature versus chain length is obtained and the critical densities are found to decrease with increasing chain length, which are in agreement with the results of experiment and theory. The phase diagrams of the linear and the branched chain molecules nearly overlap with each other. Moreover, the radial distribution functions of linear and branched chain molecules in gas phase are very similar, but in the liquid phase, they are different for different kinds of chains.

Effect of secondary ligands' size on energy transfer and electroluminescent efficiencies for a series of europium(III) complexes, a density functional theory study

In this paper, a quantum chemistry method was used to investigate the effect of different sizes of substituted phenanthrolines on absorption, energy transfer, and the electroluminescent performance of a series of Eu(TTA)(3)L (L = [1,10] phenanthroline (Phen), Pyrazino[2,3-f][1,10]phenanthroline (PyPhen), 2-methylprrazino[2,3-f][1,10] phenanthroline(MPP), dipyrido[3,2-a:2',3'-c]phenazine(DPPz), 11-methyldipyrido[3,2-a:2',3'c]phenazine(MDPz), 11.12-dimethyldipyrido[3,2-a:2',3'-c]phenazine(DDPz), and benzo[i]dipyrido[3,2-a:2',3'-c]phenazine (BDPz)) complexes. Absorption spectra calculations show that different sizes of secondary ligands have different effects on transition characters, intensities, and absorption peak positions.