Theoretical and practical investigations of copper ion selective electrode with polymeric membrane based on N,N′-(2,2-dimethylpropane-1,3-diyl)-bis(dihydroxyacetophenone)

A novel ion-selective poly(vinyl chloride) (PVC) membrane sensor for Cu²⁺ ions based on N,N′-(2,2-dimethylpropane-1,3-diyl)-bis(dihydroxyacetophenone) (NDHA) as a new ionophore was prepared and studied. The best performance was observed for the membrane composition, including 30:65:1:4 (wt%) = PVC:DBP:KTpClPB:NDHA. The electrode showed a good Nernstian slope of 30.0 ± 0.5 mV/decade in a wide linear range activity of 3.0 × 10⁻⁷ to 1.0 × 10⁻² mol dm⁻³ Cu(NO₃)₂ with limit of detection 2.5 × 10⁻⁷. Sensor exhibited a fast response time (t_95% < 10 s) and could be used for about 4 months in the pH range of 3.0–7.4. The proposed potentiometric sensor was found to work satisfactorily in partially non-aqueous media up to 30 (vol%) content of methanol, ethanol and acetone. Applications of this electrode for the determination of copper in real samples, and as an indicator electrode for potentiometric titration of Cu²⁺ ion using EDTA, were reported. In order to predict the extraction ability of NDHA for different metallic ions, the complexes [M(NDHA)] and [M(H₂O)₆] (where M = Cu²⁺, Co²⁺, Hg²⁺, Pb²⁺, Ag⁺, Mg²⁺, Ca²⁺, Mn²⁺, Zn²⁺, Cd²⁺, K⁺ and Al³⁺) were investigated using ab initio theoretical calculations. The metal binding capability was evaluated using the binding energy. Results of our study could be useful for prediction of the extraction power of this Schiff base and could play a guiding role in planning experiments.     

Statistical optimization for oxidation of ethyl benzene over Co-Mn/SBA-15 catalyst by Box-Behnken design

A series of cobalt and manganese catalysts supported on SBA-15 with different loading of Mn⁺² and Co⁺² were synthesized. These samples were characterized by SEM and XRD techniques. The catalytic activity of these samples was evaluated in the oxidation of ethylbenzene (EB) to produce acetophenone (AP) and benzoic acid (BA) in the liquid phase using tert-butylhydroperoxide (TBHP) as an oxidant. The effects of Co-Mn loading, TBHP: EB molar ratio and temperature on acetophenone and benzoic acid yields were studied by Box-Behnken experimental design to optimize the production of acetophenone and benzoic acid in liquid system.     

Using weighted pseudo‐inverse method for reconstruction of reflectance spectra and analyzing the dataset in terms of normality

Most of spectral estimation methods are based on improving the learning‐based procedures which mainly modify the training sets used by the basic methods. In this article, a new method is developed for analyzing of superiority of these modified processes to the basic methods in terms of normality of datasets. Hence, two qualitative terms, named generality and similarity are introduced to interpret the recovery achievements of different databases and their roles as training and testing sets. Also, a simple technique based on dataset modification of pseudo‐inverse method is introduced for the recovery of reflectance spectra of samples from their corresponding colorimetric data. The method modifies the training dataset according to the color specifications of test sample. In fact, different weighting matrices are employed as dynamic modifiers to improve the pseudo‐inverse estimation as a simple recovery method. The employed datasets are examined in the self as well as cross test conditions and the results are spectrally and colorimetrically evaluated. The root mean square errors between the reconstructed and actual spectra along with the corresponding color difference values under different illuminants decrease by employing the suggested modification method in comparison to classical pseudo‐inverse technique as well as the recently improved version named optimized adaptive Wiener method. © 2010 Wiley Periodicals, Inc. Col Res Appl, 2010     

Photocatalytic desulfurization of dibenzothiophene by NiCo2O4 nanospinel obtained by an oxidative precipitation process modeling and optimization

This paper reports for the first time, synthesis of NiCo₂O₄ nano spinel by green oxidative precipitation and its performance in photocatalytic desulfurization of dibenzothiophene (DBT) from gas oil model at different process conditions under visible light. The as-produced nanostructure was characterized by X-ray diffraction, Fourier transform infrared, UV–VIS diffuse reflective spectroscopy, energy-dispersive X-ray spectrometry and scanning electron microscopy. The experiments for the study of different photocatalytic conditions were designed by response surface methodology and a second-order regression model was developed with a determination coefficient (R²) of 0.9769. Pareto analysis predicted that the relative importance of process factors for DBT removal is as follows: irradiation time?>?reaction temperature?>?photocatalyst dosage?>?DBT concentration. The promising results for DBT removal were concluded by photo desulfurization over the nano spinel. The study confirmed that nano spinels could be an alternative and cheap photocatalyst for desulfurization from the oil products.     

Measurement and correlation of the individual ionic activity coefficients of aqueous electrolyte solutions of KF,NaF and KBr

Ion selective electrodes were used to measure the activity coefficients of individual ions at 298.2 K in aqueous solutions of KF, KBr and NaF up to 3, 2 and 1 molal, respectively. The mean ionic activity coefficients of the electrolytes obtained from the values of individual ions show good agreement with values reported in the literature. The experimental results confirm that the activity coefficients are different for the anion and the cation in an aqueous solution of a single electrolyte. It is also confirmed that the deviation from ideality for each ion depends on its counterion. The Khoshkbarchi—Vera equation was used to correlate the experimental data.     

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.     

A new reactor concept for combining oxidative coupling and steam re‐forming of methane: modeling and analysis

A new and very promising application of auto‐thermal reactors is the coupling of endothermic and exothermic reactions where the product of the endothermic reaction is the desired one. Therefore, in this work, a reactor in which oxidative coupling of methane (OCM) and steam re‐forming of methane (SRM) reactions take place simultaneously was modeled. The results were obtained in a wide range of different conditions such as inlet feed, inlet temperature, portions of OCM and SRM catalysts, and inlet velocity. In selection of the catalysts, more attention was drawn to prevent re‐forming of OCM products. The main parameters of each reaction under different conditions such as conversion of the feed components, products selectivity and yield, temperature in the length of reactor, and component's concentration in the reactor were considered in course of this study. The results revealed that simultaneous OCM and SRM reactions in one reactor will tend to be auto‐thermal, and the waste of energy will be reduced. The results also show that complete conversion of water and majority of methane and oxygen will decrease the amount of unwanted products at the reactor's discharge–a constraint that exists in single reactors of each reaction specially OCM. Copyright © 2011 John Wiley & Sons, Ltd.     

Improving the functionality of biodegradable food packaging materials via porous nanomaterials

Non-biodegradability and disposal problems are the major challenges associated with synthetic plastic packaging. This review article discusses a new generation of biodegradable active and smart packaging based on porous nanomaterials (PNMs), which maintains the quality and freshness of food products while meeting biodegradability requirements. PNMs have recently gained significant attention in the field of food packaging due to their large surface area, peculiar structures, functional flexibility, and thermal stability. We present for the first time the recently published literature on the incorporation of various PNMs into renewable materials to develop advanced, environmentally friendly, and high-quality packaging technology. Various emerging packaging technologies are discussed in this review, along with their advantages and disadvantages. Moreover, it provides general information about PNMs, their characterization, and fabrication methods. It also briefly describes the effects of different PNMs on the functionality of biopolymeric films. Furthermore, we examined how smart packaging loaded with PNMs can improve food shelf life and reduce food waste. The results indicate that PNMs play a critical role in improving the antimicrobial, thermal, physicochemical, and mechanical properties of natural packaging materials. These tailor-made materials can simultaneously extend the shelf life of food while reducing plastic usage and food waste.     

Control of three phase PWM rectifier using virtual flux‐based predictive direct power control and SVM under harmonic conditions

In this paper, a new predictive direct power control algorithm to control the PWM rectifier based on virtual flux (VF) is presented. In this algorithm, supply network and the line inductances are assumed as an induction machine and so virtual flux space vectors are assumed corresponding with the space vector of the network voltages. Instantaneous active and reactive powers and finally convertor average voltage in both stationary and rotating reference frames are calculated by the virtual flux space vector components. The main advantages of the proposed method are low total harmonic distortion of the input current and low ripple in the instantaneous active and reactive powers and direct current‐bus voltage under harmonic distorted condition of the supply voltage in comparison with voltage‐based predictive direct power control (V‐PDPC) method. Proposed VF‐PDPC method with space vector modulation switching strategy was tested in simulations and compared with the V‐PDPC method. Copyright © 2015 John Wiley & Sons, Ltd.