Influence of tungsten doping concentration on the electronic and optical properties of anatase TiO2

The structural, electronic and optical properties of tungsten-doped TiO₂ have been investigated using density functional theory with plane wave basis sets and ultrasoft pseuodopotential. Substitutional W doping at Ti sites create W 5d states just below the conduction band minimum while interstitial W doping gives isolated W 5d states in the middle of forbidden region. Averaged bond lengths show that W doping at Ti sites produce minimum structural distortion as compared to the interstitial W-doped TiO₂. Substitutional W-doped TiO₂ has better visible light absorption compared to interstitial W-doped TiO₂ and has stable configuration which provide reasonable explanation for the experimental findings. Tungsten doping in TiO₂ with different doping concentrations is investigated as an enabling concept for enhancing the visible light absorption. Optical properties show that optimal W doping concentration would improve the visible light absorption. 2.08% W doping concentration gives strong visible and ultraviolet light absorption among all doped models found consistent with experiments.     

Trace Analysis Using Position-Sensitive Detection in Magnetic Sector Mass Spectrometry

Abstract

A position-sensitive ion detection system for trace analysis with magnetic sector mass spectrometers is described in detail, with particular application to high temperature mass spectrometry. The detection system consists of two stacked microchannel plates (Chevron assembly) backed by a resistive anode encoder and associated electronics. The range of masses simultaneously detectable is m to 1.2m. For electron impact ionization of silver at an electron energy of 10.5 eV, the sensitivity is 1.6 × 10^?7 Pa, and the mass resolution is 260 at mass 80 (valley 10% of the peak height definition). Additional applications for the detection system are discussed.     

The Application of Fractal Transform and Entropy for Improving Fault Tolerance and Load Balancing in Grid Computing Environments

This paper applies the entropy-based fractal indexing scheme that enables the grid environment for fast indexing and querying. It addresses the issue of fault tolerance and load balancing-based fractal management to make computational grids more effective and reliable. A fractal dimension of a cloud of points gives an estimate of the intrinsic dimensionality of the data in that space. The main drawback of this technique is the long computing time. The main contribution of the suggested work is to investigate the effect of fractal transform by adding R-tree index structure-based entropy to existing grid computing models to obtain a balanced infrastructure with minimal fault. In this regard, the presented work is going to extend the commonly scheduling algorithms that are built based on the physical grid structure to a reduced logical network. The objective of this logical network is to reduce the searching in the grid paths according to arrival time rate and path’s bandwidth with respect to load balance and fault tolerance, respectively. Furthermore, an optimization searching technique is utilized to enhance the grid performance by investigating the optimum number of nodes extracted from the logical grid. The experimental results indicated that the proposed model has better execution time, throughput, makespan, latency, load balancing, and success rate.     

A new benzofuranic acid from the leaves of Rhus alata

From leaves of Rhus alata, one new benzofuranic acid named [(2E)-3-(4-hydroxy-5,7-dimethyl- benzo[3,4-b] furan-6-yloxy)-prop-2-enoic acid has been isolated together with eight known compounds: dimethyl ester of terephthalic acid, beta-amyrin, friedelin, lupeol, beta-sitosterol, oleanolic acid, taraxerone and ethyl gallate. Structural elucidations were done on the basis of chemical and physical data (IR, UV, 1H-NMR, 13C-NMR and MS spectra).     

Stable Convergence of Multiple Wiener-Itô Integrals

We prove sufficient conditions ensuring that a sequence of multiple Wiener-Itô integrals (with respect to a general Gaussian process) converges stably to a mixture of normal distributions. Note that stable convergence is stronger than convergence in distribution. Our key tool is an asymptotic decomposition of contraction kernels, realized by means of increasing families of projection operators. We also use an infinite-dimensional Clark-Ocone formula, as well as a version of the correspondence between “abstract” and “concrete” filtered Wiener spaces, in a spirit similar to that of Üstünel and Zakai (J. Funct. Anal. 143, 10–32, [1997]).     

Prediction of Henry's constants of xenon in cyclo-alkanes from molecular dynamics simulations

Using the molecular dynamics (MD) method, we demonstrate that intermolecular nuclear magnetic resonance (NMR) chemical shifts can be used to evaluate and develop intermolecular potentials for cross-interactions for use in solubility studies. The calculation of chemical shifts in MD is an order of magnitude more efficient than solubilities, which makes it an attractive tool for fine-tuning potential models. We examine the average Xe chemical shifts in cyclo-alkanes over a range of temperatures to develop a suitable potential model for the cross-interactions between Xe and a series of cyclo-alkanes. Our results clearly demonstrate that potential models that show better agreement with experiments for chemical shift, invariably lead to better agreement with experiment for Henry's constant and solubility of gases in solvents.     

Mononuclear lanthanide single-molecule magnets based on polyoxometalates

[ErW10O36]9- is the first polyoxometalate behaving as a single-molecule magnet (SMM). It shows frequency-dependent out-of-phase magnetization and a thermally activated single relaxation process with an effective barrier of 55.8 K. This single lanthanide ion polyoxometalate is the inorganic analogue of the bis(phthalocyaninato)lanthanide SMMs, both exhibiting very similar ligand field symmetries around the lanthanide ion (idealized D4d). It is chemically stable and offers new avenues for organization and processing of single-molecule magnets. Furthermore, it can be made free from nuclear spins and opens the possibility to be used for studies of decoherence on unimolecular qubits.     

Airy Equation for the Topological String Partition Function in a Scaling Limit

We use the polynomial formulation of the holomorphic anomaly equations governing perturbative topological string theory to derive the free energies in a scaling limit to all orders in perturbation theory for any Calabi–Yau threefold. The partition function in this limit satisfies an Airy differential equation in a rescaled topological string coupling. One of the two solutions of this equation gives the perturbative expansion and the other solution provides geometric hints of the non-perturbative structure of topological string theory. Both solutions can be expanded naturally around strong coupling.     

Variation of student numerical and figural reasoning approaches by pattern generalization type,strategy use and grade level

This paper explored variation of student numerical and figural reasoning approaches across different pattern generalization types and across grade level. An instrument was designed for this purpose. The instrument was given to a sample of 1232 students from grades 4 to 11 from five schools in Lebanon. Analysis of data showed that the numerical reasoning approach seems to be more dominant than the figural reasoning approach for the near and far pattern generalization types but not for the immediate generalization type. The findings showed that for the recursive strategy, the numerical reasoning approach seems to be more dominant than the figural reasoning approach for each of the three pattern generalization types. However, the figural reasoning approach seems to be more dominant than the numerical reasoning approach for the functional strategy, for each generalization type. The findings also showed that the numerical reasoning was more dominant than the figural reasoning in lower grade levels (grades 4 and 5) for each generalization type. In contrast, the figural reasoning became more dominant than the numerical reasoning in the upper grade levels (grades 10 and 11).