Electrocatalytic Reduction of Metronidazole on Bismuth Modified Pencil‐lead Electrode

We report a new and simple approach based on an experimental design method for the preparation of pencil‐lead electrode modified with bismuth thin film. The fabrication process consists of reduction of bismuth on the surface of electrode with potentiostate method. Response surface methodology was developed as experimental strategies for modeling and optimization of the influence of some variables on the performance of modified electrode. The electrocatalytic behavior of this modified electrode was exploited as a sensitive detection system for the mercury‐free reduction and determination of metronidazole in pharmaceutical and biological samples by using differential pulse voltammetry and amperometry methods.     

Comprehensive Study of Free Radical Copolymerization Using a Monte Carlo Simulation Method, 1

Summary: In order to investigate the influence of reactivity ratios and initial feed composition on the microstructure of macromolecules in free radical copolymerization, a comprehensive study was carried out using a Monte Carlo simulation method. As a result, a new procedure was introduced to modify the works of others on the initiation step. The variation of the copolymer composition and the fashion of the arrangement of monomers in simulated chains were evaluated as a function of copolymerization parameters. The model was capable of monitoring any change in azeotropy as well as the magnitude and direction of composition drift from the azeotrope point. The maximum reachable conversion (MRC) was predicted for different combinations of initial feed compositions and reactivity ratios. According to the simulation results, a critical conversion where the macromolecules produced inherited the maximum allowed alternation was obtained for the reactivity ratios given.

Change of sequence distribution of simulated copolymer chains with conversion for various initial feed compositions on a triangular graph (r_A = 0.5, r_B = 0.9).     

DFT Study of Cyanide Oxidation on Ge-Doped Carbon Nanotubes

In recent years, the discovery of efficient catalyst with low price to cyanide (CN) oxidation in normal temperature is a major concern in the industry. In present study, in first step the carbon nanotubes (CNTss) were doped with Ge and the surface of Ge-doped CNTss via O₂ molecule were activated. In second step the CN oxidation on activated Ge-CNTss surface via Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms was investigated. Results show that O₂ activated Ge-CNTs surface can oxidize the CN molecule via Ge-CNTs–O–O* + CN → Ge-CNTs–O–O*–CN → Ge-CNTs–O* + OCN and Ge-CNTs–O* + CN → Ge-CNTs + OCN reactions. Results show that CN oxidation on activated Ge-CNTs surface via the LH mechanism has lower energy barrier than ER mechanism. Finally, calculated parameters reveal that activated Ge-CNTss is acceptable catalyst with low price and high performance for CN oxidation in normal temperature.     

The catalytic effect of Al-KIT-5 and KIT-5-SO<Subscript>3</Subscript>H on the conversion of fructose to 5-hydroxymethylfurfural

The aim of this work is to study the production of hydroxymethylfurfural (HMF) from fructose using heterogenous catalysts based on KIT-5. For this propose, Al-KIT-5 and KIT-5-SO₃H as the Lewis and Bronsted catalysts were prepared and were characterized using different techniques such as FT-IR, SEM, EDS, TEM, BET, TGA and elemental analysis. With the use of Al-KIT-5 as the catalyst, the appropriate reaction temperature and time were 135 °C and 60 min, respectively. Moreover, with the use of KIT-5-SO₃H as the catalyst, the proper reaction conditions were found to be 125 °C and 45 min, respectively. In addition, the corresponding amounts of catalyst weight were 40 and 50 mg for KIT-5-SO₃H and Al-KIT-5, respectively. Under these conditions, the conversion of fructose was 93.9 and 88.3%, respectively. These results indicated that, due to its Bronsted acid nature, the KIT-5-SO₃H catalyst showed better results when 40 mg catalyst was used at 125 °C for 45 min in DMSO as the solvent. Both catalysts could be recycled and reused several times.     

Analytical treatment and convergence of the Adomian decomposition method for a system of coupled damped wave equations

An abstract result is proved for the convergence of Adomian decomposition method for partial differential equations that model evolutionary systems. Moreover, we prove that this decomposition scheme applied to a system of wave equations coupled in parallel with homogeneous Dirichlet boundary conditions, is convergent in a suitable Hilbert space. Furthermore, this technique is utilized to find closed-form solutions for the problem under consideration.     

Some software aspects of DAE simulation & optimization software

Considerable numerical software has been written for simulation and optimization of dynamical systems. From the beginning of their development, differential algebraic equations (DAEs) have often been proposed as a way to make modeling easier. The modeler need only write down equations relating the variables in the model. However, much DAE software requires at least as much user numerical and mathematical expertise as explicit methods. An important aspect of our research has been working toward helping the idea of DAEs achieve its promise in modeling and simulation by both pushing the software to handle more general problems and to also allow for less user expertise. Some recent examples are presented where this research impacts on software and their underlying algorithms. Space necessitates we assume the reader has a rough idea of what a DAE is. The examples are implicit Scicos, and optimization of DAE models. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Piston scuffing fault and its identification in an IC engine by vibration analysis

In this paper, the effects of piston scuffing fault on engine performance and vibrations are investigated. A procedure based on vibration analysis is also presented to identify piston scuffing fault. To this end, an internal combustion (IC) engine ran under a specific test procedure. The engine parameters and vibration signals were measured during the experiments. To produce piston scuffing fault, three-body abrasive wear mechanism was employed. The experimental results showed that piston scuffing fault caused the engine performance to reduce significantly. The vibration signals were analyzed in time-domain, frequency-domain and time–frequency domain. Continuous wavelet transform (CWT) was used to obtain time–frequency representations. “dmey” wavelet was selected as the optimum wavelet type for this research among different wavelet types using the three criteria of energy, Shannon entropy and energy to Shannon entropy ratio. The results of CWT analysis by “dmey” wavelet showed that piston scuffing fault excited the frequency band of 2.4–4.7 kHz in which the frequency of 3.7 kHz was affected more. Finally, seven different features were extracted from the engine vibration signals related to the frequency band of 2.4–4.7 kHz. The results indicated that maximum, mean, RMS, skewness, kurtosis and impulse factor of the engine vibration related to the found frequency band increased significantly due to piston scuffing fault. The obtained results showed that the proposed method identified piston scuffing fault and discovered the vibration characteristics of this fault like frequency band. The results also demonstrated the possibility of using engine vibrations in piston scuffing fault identification.     

Interaction of Methane with Single-Walled Carbon Nanotubes： Role of Defects,Curvature and Nanotubes Type

We investigate the interaction of single-walled carbon nanotubes （SWCNTs） and methane molecule from the first principles. Adsorption energies are calculated, and methane affinities for the typical semiconducting and metallic nanotubes are compared. We also discuss role of the structural defects and nanotube curvature on the adsorption capability of the SWCNTs. We could observe larger adsorption energies for the metallic CNTs in comparison with the semiconducting CNTs. The obtained results for the zig zag nanotubes with various diameters reveal that the adsorption energy is higher for nanotubes with larger diameters. For defected tubes the adsorption energies are calculated for various configurations such as methane molecule approaching to the defect sites pentagon, hexagon, and heptagon in the tube surface. The results show that the introduce defects have an important contribution to the adsorption mechanism of the methane on SWNTs.