First-principles DFT study of SO2 and SO3 adsorption on 2PANI: a model for polyaniline response

Interaction of SO_x (x?=?2,3) molecules on active sites of dianiline (as a model for polyaniline, denoted here as 2PANI) was studied using density functional theory at the BLYP-D/6-31+G(d) level of theory. Natural population analysis was used to find out the charge distribution as well as the net transferred charge of SO_x upon adsorption on 2PANI and the result has been compared with Mulliken charge analysis to evaluate the sensing ability of 2PANI. The computed density of states point to the remarkable orbital hybridization between SO_x and 2PANI during the adsorption process. As a consequence, the results of UV–VIS confirm the sensing ability of 2PANI toward SO₂ and SO₃. Based on our results, it can be found that at proper configuration the SO₂ and SO₃ molecules can be adsorbed on 2PANI with adsorption energies (E_ads) of ?18.2 and ?62.9?kJ/mol (BSSE), respectively.     

Dithiocarbamate as an efficient intermediate for the synthesis of 2-(alkylthio)thiazol-4(5H)-ones

An effective approach for the synthesis of 2-(alkylthio)thiazol-4(5H)-ones from alkyl dithiocarbamates and chloroacetyl chloride in the presence of NaHCO₃ has been developed. Good to excellent yields of products, simple reaction conditions and general applicability are the most important advantages of this protocol.     

Structural and Gas Sensing Properties of Annealed ZnO Thin Film

Annealed ZnO thin film at 400 °C for two hours was deposited on a glass substrate by using pulsed laser deposition (PLD). The structural properties of the annealed ZnO thin film were studied by XRD, TEM and SEM. Gas sensing properties for different gases such as H₂ and LPG were investigated. Applying XRD the size of the nanocrystals is found to be 10.61 nm. SEM of the thin film consisted of many grains distributed uniformly throughout the surface. An annealed ZnO thin film sensor showed the typical n-type semiconducting behavior in the case of H₂ and LGP gases at low and high operating temperature range, respectively. When working at 50 and 140 °C the sensor exhibits very good dynamic response–recovery characteristics to H₂ and LGP, respectively. These results along with a simple fabrication process demonstrate that the annealed ZnO thin film at 400 °C for two hours is promising for developing low cost and high performance H₂ and LPG sensors. The low cost of the sensor element fabrication, high H₂ and LPG sensitivity, fast response and quick recovery make the entire fabrication process a front-runner and cost-effective for the production of annealed ZnO thin film H₂ and LPG sensors.     

Roasting-Related Changes in Oxidative Stability and Antioxidant Capacity of Apricot Kernel Oil

Apricot kernels were roasted for various lengths of time (0–30 min) at 180 °C and changes in the oxidative stability, antioxidant capacity, color, as well as the level of tocopherols and fatty acids of the apricot kernel oil (AKO) were monitored. While the level of tocopherols decreased, the oxidative stability and antioxidant capacity of AKO increased with roasting, probably due to the formation of antioxidative Maillard reaction products (MRPs) during the roasting. Medium roasted samples (15–20 min) were found to be more resistant to oxidative deterioration. The oil from the 30-min roasted sample was more susceptible to oxidation compared to the oil from the 20-min roasted sample in most of the stability tests. Relatively shorter roasting periods (5–10 min) also led to a decrease in oxidative stability in comparison to the unroasted sample. Brownish color and antiradical activity increased with roasting and the highest values were measured in the 30 min roasted sample.     

Coke yield and heat transfer in reaction of liquid–solid agglomerates of Athabasca vacuum residue

The ultimate coke yield was determined for agglomerates of Athabasca vacuum residue and coke particles by heating on Curie‐point alloy strips in an induction furnace at 503 and 530°C until all toluene‐soluble material was converted. Coke yield results from agglomerates were compared to the coke yield results from reacting thin films of vacuum residue. The average coke yield from the agglomerates was 23%, while the coke yield from thin films of 20 µm thickness was 11%, which supports the role of mass transfer in coke formation reactions. The ultimate coke yield was insensitive to vacuum residue concentration, agglomerate size, and reaction temperature. The temperature profile within agglomerates was measured by implanting a thermocouple, and a simple heat transfer model was used to describe the temperature variation with time. The effective thermal diffusivity of the agglomerates was 0.20 × 10^?6 m²/s. Control experiments on reaction in thin liquid films confirmed that heating rates in the range of 14.8–148 K/s had no effect on the ultimate yield of coke yield.     

Mathematical Modeling of Coke Formation and Deposition due to Thermal Cracking of Petroleum Fluids

A two‐dimensional mathematical dynamics model is presented to predict coke formation due to thermal cracking inside the tubes of fired heaters on two types of petroleum fluid. The laminar and turbulent flows are analyzed for both petroleum fluids. The second‐order k‐? standard model is adopted to make this mathematical model more accurate than previous models of coke formation. The radial and axial variations for temperature, velocity, and concentration due to the high temperature gradients inside the tubes are considered in the model equations. The finite volume method is the numerical model used to discretize the conservation equations. The proposed model is suitable to predict coke formation inside heater tubes since it indicates operational conditions where coke formation is minimized.     

Prediction of dye concentrations in a three‐component dye mixture solution by a PCA‐derivative spectrophotometry technique

Derivative spectrophotometry is one of the most important techniques that can be used to determine the dye concentration. In addition, principal component analysis (PCA) is a linear method to condense the dimensionality of large numbers of absorbance spectra. In this work, PCA and derivative spectrophotometry techniques are used to improve the accuracy of Beer's law prediction of the concentrations in three‐component dye mixtures. The performance of the new method is compared with the normal Beer's law by calculation absolute error, relative error, and ternary relative error of prediction. As obtained results indicate, the prediction accuracy of dye concentration prediction in PCA‐derivative spectrophotometry method is higher than normal Beer's law method. © 2009 Wiley Periodicals, Inc., Col Res Appl, 2010.     

Effect of various efficient vulcanization cure systems on the compression set of a nitrile rubber filled with different fillers

Effect of various efficient vulcanization (EV) sulfur cure systems on the compression set of a nitrile rubber filled with carbon black and silica/silane fillers was examined. The cure systems had different amounts of thiuram and sulfenamide accelerators and elemental sulfur, whilst the loading of zinc oxide and stearic acid activators was kept constant. The fillers had surface areas from 35 to 175 m²/g. In this study, the lowest compression set was measured for the rubber filled with carbon black with 78 m²/g surface area, which was cured with an EV cure system made of a small amount of elemental sulfur and large amounts of the two accelerators. Interestingly, a small change in the amount of elemental sulfur had a bigger effect on the compression set than did large changes in the loading of the accelerators in the cure system. Among the fillers, carbon black caused less compression set of the rubber vulcanizate than the silica/silane system did. © 2014 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015 , 132, 41512.