A DFT study of inclusion complexes of the antituberculosis drugs pyrazinamide and isoniazid with cucurbit[7]uril

A photoactive system, (2E)-3-{3-[(Z)-naphthalen-1-yldiazenyl] phenyl} prop-2-enoic acid, was synthesized and incorporated on to beta-cyclodextrin (β-CD) core through esterification of the hydroxyl groups of β-CD with the free carboxyl moiety of the chromophoric system by DCC coupling. The silver nanoparticle was synthesized by the reduction reaction executed on silver acetate in presence of dodecyl amine. The silver nano particles were dispersed in β-CD aggregates modified with photoactive system by phase transfer mechanism. The products were characterized by elemental analysis, melting point determination, UV–visible, FT-IR and NMR (¹H and ¹³C) spectral methods and SEM and TGA-DTG thermal studies. The thermal studies shows that the silver nanoparticle dispersed functionally modified beta cyclodextrin exhibited enhanced thermal stability compared to the functionalised β-CD.     

Reduced combustion time model for methane in gas turbine flow fields

Computational fluid dynamics (CFD) modeling of the complex processes that occur within the burner of a gas turbine engine has become a critical step in the design process. However, due to computer limitations, it is very difficult to completely couple the fluid mechanics solver with the full combustion chemistry. Therefore, simplified chemistry models are required, and the topic of this research was to provide reduced chemistry models for CH4/O2 gas turbine flow fields to be integrated into CFD codes for the simulation of flow fields of natural gas-fueled burners. The reduction procedure for the CH4/O2 model utilized a response modeling technique wherein the full mechanism was solved over a range of temperatures, pressures, and mixture ratios to establish the response of a particular variable, namely the chemical reaction time. The conditions covered were between 1000 and 2500 K for temperature, 0.1 and 2 for equivalence ratio in air, and 0.1 and 50 atm for pressure. The kinetic time models in the form of ignition time correlations are given in Arrhenius-type formulas as functions of equivaience ratio, temperature, and pressure; or fuel-to-air ratio, temperature, and pressure. A single ignition time model was obtained for the entire range of conditions, and separate models for the low-temperature and high-temperature regions as well as for fuel-lean and rich cases were also derived. Predictions using the reduced model were verified using results from the full mechanism and empirical correlations from experiments. The models are intended for (but not limited to) use in CFD codes for flow field simulations of gas turbine combustors in which initial conditions and degree of mixedness of the fuel and air are key factors in achieving stable and robust combustion processes and acceptable emission levels. The chemical time model was utilized successfully in CFD simulations of a generic gas turbine combustor with four different cases with various levels of fuel-air premixing.     

Investigation of electrocoagulation reactor design parameters effect on the removal of cadmium from synthetic and phosphate industrial wastewater

This study investigates the effect of reactor design parameters on cadmium removal from industrial wastewater discharged by the Tunisian Chemical Group (TCG) to improve as much as possible efficiency and cost of electrocoagulation (EC) process. Based on an examination of the design parameters one by one, the best cadmium removal was achieved for an inter-electrode distance (d_ie) of 0.5 cm, monopolar connection mode, stirring speed of 300 rev min^?1, surface-area-to-volume ratio (S/V) of 13.6 m^?1, and an initial temperature of 50 °C. These operating conditions are allowed to achieve efficient removal in a relatively short operating time with the lowest energy consumption and cost possible. The present study proved that the parameters that have an effect on the operating cost are the electrode configuration, inter-electrode distance and S/V ratio. The energy consumption, the pH evolution, and the treatment cost were studied. The investigation of the effect of all the selected optimum EC design parameters together on the removal of cadmium from the TCG wastewater proved that the treatment was highly efficient; 100% of cadmium removal was reached in 5 min, with a very low power consumption (1.6 kW h m^?3) and very low cost (0.116 TND m^?3). Moreover, EC was found to be capable of removing cadmium as well as other pollutants at the same time from the case-study industrial wastewater. The investigation carried out in this work explores and proposes a very cost-effective treatment method to remove heavy metals from industrial wastewater if compared to results reported about cost of this treatment process through other widely used technologies such as coagulation (4.36 Tunisian National Dinar (TND) m^?3) and precipitation (9.96 TND m^?3) employed in previous studies.     

Reference natural gas flames at nominally autoignitive engine-relevant conditions

Laminar natural gas flames are investigated at engine-relevant thermochemical conditions where the ignition delay time τ is short due to very high ambient temperatures and pressures. At these conditions, it is not possible to measure or calculate well-defined values for the laminar flame speed s_l, laminar flame thickness δ_l, and laminar flame time scale ${\tau }_l={\delta }_l/s_l$ due to the explosive thermochemical state. Here, the corresponding reference values, s_R, δ_R, and ${\tau }_R={\delta }_R/s_R,$ that account for the effects of autoignition, are numerically estimated to investigate the enhancement of flame propagation, and the competition with autoignition that arises under nominally autoignitive conditions (characterised here by the number τ/τ_R). Large values of τ/τ_R indicate that autoignition is unimportant, values near or below unity indicate that flame propagation is not possible, and intermediate values indicate that a combination of both flame propagation and autoignition may be important, depending upon factors such as device geometry, turbulence, stratification, et cetera. The reference quantities are presented for a wide range of temperatures, equivalence ratios, pressures, and hydrogen concentrations, which includes conditions relevant to stationary gas turbine reheat burners and boosted spark ignition engines. It is demonstrated that the transition from flame propagation to autoignition is only dependent on residence time, when the results are non-dimensionalised by the reference values. The temporal evolution of the reference values are also reported for a modelled boosted SI engine. It is shown that the nominally autoignitive conditions enhance flame propagation, which may be an ameliorating factor for the onset of engine knock. The calculations are performed using a recently-developed, detailed 177 species mechanism for C0–C3 chemistry that is derived from theoretical chemistry and is suitable for a wide range of thermochemical conditions as it is not tuned or optimised for a particular operating condition.     

Calixarene-Based Dendrimers. A Timely Review

This timely review focuses on the synthesis of dendrimers from calix[4]arenes and thiacalix[4]arenes. Some interesting features of these calix-dendrimers are given.     

A New Approach to Dendrimers made from p-tert-Butyl Calix[4]arenes

A new family of hyperbranched molecules and dendrimers has been constructed from a diamide–dicalix derivative prepared from monocarbomethoxymethyl p-tert-butyl calix[4]arene and tris(2-aminoethyl)amine (‘tren’) via amide-formation reactions. The selective 1,3-di-O-functionalization of p-tert-butyl calix[4]arene moieties allows the synthesis of first- (G1) and second-generation (G2) calix-dendrimers. Replacement of the quadridentate amine by a trithia-ether-triamine-mono-ol, ’hyten’, again results in acylation of the amino groups, but with the generation of a central cavity with different complexing properties.

A new family of hyperbranched molecules and dendrimers has been constructed from a diamide–dicalix derivative prepared from monocarbomethoxymethyl p-tert-butyl calix[4]arene and tris(2-aminoethyl)amine (‘tren’) via amide-formation reactions. The selective 1,3-di-O-functionalization of p-tert-butyl calix[4]arene moieties allows the synthesis of first- (G1) and second-generation (G2) calix-dendrimers     

Thermal analysis of the crystallization kinetics of lead zirconate titanate powders prepared via sol–gel route

Journal of Thermal Analysis and Calorimetry - The transformation temperatures, magnetization behavior, shape memory behavior, and mechanical properties of polycrystalline Ni45Mn40Co5Sb10?xBx...