Sol-gel low-temperature synthesis of stable anatase-type TiO2 nanoparticles under different conditions and its photocatalytic activity

In this work, TiO(2) nanoparticles in anatase phase was prepared by sol-gel low temperature method from titanium tetra-isopropoxide (TTIP) as titanium precursor in the presence of acetic acid (AcOH). The effects of synthesis parameters such as AcOH and water ratios, sol formation time, synthesis and calcination temperature on the photocatalytic activity of TiO(2) nanoparticles were evaluated. The resulting nanoparticles were characterized by X-ray diffraction, UV-Vis reflectance spectroscopy, transmission electron microscopy and Brunauer-Emmett-Teller techniques. Photocatalytic activity of anatase TiO(2) nanoparticles determined in the removal of C. I. Acid Red 27 (AR27) under UV light irradiation. Results indicate that with increasing AcOH/TTIP molar ratio from 1 to 10, sol formation time from 1 to 3 h and synthesis temperature from 0 to 25°C, increases crystallite size of synthesized nanoparticles. It was found that optimal conditions for low temperature preparation of anatase-type TiO(2) nanoparticles with high photocatalytic activity were as follows: TTIP:AcOH:water molar ratio 1:1:200, sol formation time 1 h, synthesis temperature 0°C and calcination temperature 450°C.     

A method for protein accessibility prediction based on residue types and conformational states

Prediction of protein accessibility from sequence, as prediction of protein secondary structure is an intermediate step for predicting structures and consequently functions of proteins. Most of the currently used methods are based on single residue prediction, either by statistical means or evolutionary information, and accessibility state of central residue in a window predicted. By expansion of databases of proteins with known 3D structures, we extracted information of pairwise residue types and conformational states of pairs simultaneously. For solving the problem of ambiguity in state prediction by one residue window sliding, we used dynamic programming algorithm to find the path with maximum score. The three state overall per-residue accuracy, Q₃, of this method in a Jackknife test with dataset of known proteins is more than 65% which is an improvement on results of methods based on evolutionary information.     

Investigation of first and second ionization on optical properties of atmospheric plasmas

In this paper, the relation between refractive index and other atmospheric plasma properties including electron, ion and molecule number densities and temperature are calculated. Considering the first and second ionization and the atmospheric air composition, the temperature dependence of the atmospheric plasma on refractive index is obtained by Saha equation. Also, in contrast to conventional models for evaluating electron number density by optical techniques, in which the refractive index of plasmas is approximately assumed equal to electron refractive index, this work is proposed for accurate and absolute measurement of electron density profile and determination of plasma region.     

A meshless method for numerical solution of the one-dimensional wave equation with an integral condition using radial basis functions

The hyperbolic partial differential equation with an integral condition arises in many physical phenomena. In this paper, we propose a numerical scheme to solve the one-dimensional hyperbolic equation that combines classical and integral boundary conditions using collocation points and approximating the solution using radial basis functions (RBFs). The results of numerical experiments are presented, and are compared with analytical solution and finite difference method to confirm the validity and applicability of the presented scheme.     

Lattice Boltzmann simulation of natural convection in open end cavity with inclined hot wall

Natural convection in an open end cavity with a hot inclined wall is simulated based on the lattice Boltzmann method (LBM). The physics of flow and energy transfer in open end cavities are addressed when the hot wall is inclined. The combination of the two topics (open cavity and inclined walls) is the main novelty of the present study. The effects of the angle of the hot inclined wall on the flow field and heat transfer are thoroughly investigated. The Prandtl number is fixed to 0.71 (air). The Rayleigh number and the angle of the hot inclined wall are varied in the range of 10⁴ to 10⁶ and 60? to 85?, respectively. The results are presented for two different aspect ratios, i.e., A = 1 and 2. The results obtained with the LBM are also compared with those of the finite volume method (FVM). The predicted results of the LBM conform to those of the FVM. The results show that by increasing the angle of the hot inclined wall and the aspect ratio of the cavity, the average Nusselt number decreases. The trend of the local Nusselt number on the inclined wall is also discussed.     

Total transparency of a two-moving-magnetized-plasma-layer structure

In the present Letter the transparency of a two-moving-magnetized-plasma-layer structure irradiated by an electromagnetic wave is investigated theoretically and its resonant conditions are determined. Here, the direction of the external magnetic field is normal to the plasma surface and two layers move with different velocities parallel to the interface. The effects of the external magnetic field, speed of plasma layers and the magnitude of the wave number component on transparency are simulated. These investigations for S-polarized and P-polarized electromagnetic waves have been done separately.     

Electronic and magnetic properties of single 3d-transition metals adsorbed on anthracene: a relativistic density functional theory study

Within the framework of relativistic density functional theory in the regime of generalised gradient approximation, we have obtained magnetic properties of single 3d-transition metal atoms (from Sc to Ni) adsorbed on anthracene molecule. Binding energies, local spin and orbital magnetic moments, and magnetic anisotropy energies were determined. Our calculations show that all 3d-transition metal atoms bind to anthracene molecule in the presence of spin–orbit coupling. We have found these complexes are spin-polarised and soft magnet.     

Synthesis of some di- and trifluoro quinoxaline and dioxine derivatives from pentafluoropyridine

Novel [6,6,6] ring fused tricyclic systems can be readily synthesized in one-pot annulation reaction of pentafluoropyridine or 4-phenylsulfonyl tetrafluoropyridine with appropriate difunctional nitrogen and oxygen nucleophiles attached to aromatic rings. Reaction of 4-phenylsulfonyl tetrafluoropyridine with 2,6-diaminopyridine gave [6,5,6] ring fused systems arising from a tandem S_NAr and cyclisation process. From this investigation, di- and trifluorinated quinoxaline and dioxine scaffolds were synthesized.