Sharif Digital Repository

The interaction of [60]fullerene with a newly synthesized series of 17-to 21-membered macrocyclic ligands containing an O2N3-donor set has been investigated. The formation constants (K) arising from their complexation with [60]fullerene macrocycles, having various ring size, were measured in CHCl3 media by UV-visible spectroscopy applying Benesi-Hildebrand (BH) equation and their stoichiometries were also determined by the Job method. The best K value was measured for 20-membered ring macrocycle in which a 1:1 complexation stoichiometry with [60]fullerene was dominant. Furthermore, 1H NMR spectroscopy data reveled that the macrocylic ligand coordinates [60]fullerene via the nitrogen-donor... 

In advanced combined-cycle power plants, significant improvements in the thermodynamic performance are mainly achieved by the development of more efficient gas-turbine systems. This paper evaluates the effect of selected decision variables in the steam system for optimization of Thermal Combined Cycle Gas Turbine (TCCGT) power plant using an iterative exergoeconomic. The design variables were the thermodynamic parameters that establish the configuration both of the steam and gas systems. The design data of an existing plant (Damavand power plant in Tehran-Iran) is used. Two different objective functions are proposed: one minimizes the total cost of production per unit of output, and the... 

The aim of this research work is to investigate sorption characteristic of acid treated brown algae Sargassum bevanom (acid treated S. bevanom) for the removal of Cr(VI) ions from aqueous solutions. The acid-treated alga was prepared by transferring the S. bevanom into 0.5. M HCl and then stirring the mixture at 300. rpm for 6. h at room temperature. The sorption of Cr(VI) ions by batch method is carried out. The optimum conditions of biosorption were found to be: a biomass dose of 0.7. g in 100. ml of Cr(VI), contact time of 110. min and pH 3, respectively. In optimum condition, removal efficiency was 89.64%. It was found that temperature has a positive effect on the removal efficiency.... 

The interaction of [60]fullerene with a series of 15-19-membered macrocycles containing an O 2N 2-donor set has been investigated by UV-visible spectroscopy. The formation constants arising from the complexation of [60]fullerene with these azacrown macrocycles, having various ring size, were determined in CHCl 3 media applying Benesi-Hildebrand equation. The stoichiometry has been found by the Job method in each case. The thermodynamic parameters, for example, formation enthalpies (δH o) and entropies (δS o), for these complexation were also determined. Experimentally, it was found that macroring size of the azacrown has a prominent effect on azacrown complexation with [60]fullerene in terms... 

Thermodynamic and kinetic studies have been carried out on the adsorption of uranium(VI) by Amberlite IRA-910 resin. The adsorption process has been investigated as a function of adsorbate concentration, solution acidity, contact time, adsorbent dosage, and temperature. The experiments were preformed in batch mode, where uranium initial concentration on the solution samples were 185.5, 277.6 and 456.8 (mg/lit), sulfuric acid concentration range was 0.02-9 (mol/lit) and sorbent dosages were 0.2, 0.3 and 0.5 g. Equilibrium isotherm data were analyzed using Freundlich and Dubinin-Radushkevich isotherm models. The results showed that the adsorption process was well described by Freundlich... 

We propose a simple, general, and accurate formula for analyzing the tunneling between classical configurations of a nonplanar molecule in a gas medium, as a function of the thermodynamic parameters of the gas. We apply it to two interesting cases: (i) the shift to zero frequency of the inversion line of ammonia, upon an increase in the pressure of the gas; and (ii) the destruction of the coherent tunneling of D 2S 2 molecules in a He gas. In both cases, we compare our analysis with previous theoretical and experimental results  

Paclitaxel as one of the most effective anticancer drugs has low aqueous solubility. This inevitably reveals its commercial formulation in Cremophor EL®/ethanol mixture. However, this formulation leads to several severe side effects such as hypersensitivity reactions, neurotoxicity and nephrotoxicity. Inclusion complexation has been introduced as a practical approach in increasing paclitaxel aqueous solubility. To this end, a hybrid nanocarrier system based on hyperbranched polyglycerol and β-cyclodextrin is designed with key components uniquely structured at nanoscale and evaluated according to medical requirements. Paclitaxel is included in the hydrophobic cavity of cyclodextrin as guest... 

In this work, an exergy analysis is performed for the waste heat recovery section (WHRS) of the steam-natural gas reforming (SNGR) process as a major energy intensive process. Two alternate conditions are investigated to evaluate the required thermodynamic parameters: normal operating condition and increase of C2+ components in the process feed stream. At normal operating condition, the exergy efficiency of WHRS amounts to 0.58 while some 17.2 kJ energy is destructed for each mole of H2 produced. If heavier than methane components are increased in the feed up to 8.5 mole %, despite the increase of H2 production, the exergy efficiency decreases down to 0.54... 

A comparative investigation of the interaction of Cu(II) with a series of 15- to 19-membered mixed-donor dibenzo-substituted macrocyclic ligands, each incorporating an O2N2-donor set, has been carried out using UV-Visible studies in methanol. Although a ring size effect has been reported for a related series of Ni(II) complexes, no such metal ion discrimination has been reported for Cu(II) in terms of its binding constants with 14- to 17-membered macrocycles. Employing Job's method of continuous variation established 1:1 stoichiometry for the interaction between Cu(II) and 1-5. From UV-Visible studies applying the Benesi-Hildebrand equation, the binding constants (K) of Cu(II) with 1-5 were... 

Diquaternarization of dipyrido-[2,3-a:2′,3′-c]-phenazine,(dppz) and its analogous dipyrido-[2,3-a:2′,3′-c]-dimethylphenazine,(dppx) using 1,3-dibromopropane afford new water-soluble derivatives of phenazine, propylene-bipyridyldiylium-phenazine (1) and propylene-bipyridyldiylium-dimethylphenazine (2). The compounds have been characterized by means of FT-IR, NMR, elemental analysis and conductometric measurements and their structure were determined by X-ray crystallography. The experimental studies on the compounds have been accompanied computationally by Density Functional Theory (DFT) calculations. The DNA binding properties of both compounds to calf thymus DNA (ctDNA) were investigated by... 

Experimental and theoretical conformational study of repaglinide in chloroform and dimethyl sulfoxide was investigated. By applying potential energy scanning (PES) at B3LYP/6-311++g** and B3LYP-D3/6-311++g** level of theory on rotatable single bonds, four stable conformers (R1-R4) were identified. Spin-spin coupling constant values were obtained from a set of 2D NMR spectra (H[sbnd]H COSY, H[sbnd]C HMQC and H[sbnd]C HMBC) and compared to its calculated values. Interestingly, from 1HNMR and 2D-NOESY NMR, it has been found that repaglinide structure is folded in CDCl3 and cause all single bonds to rotate at an extremely slow rate. On the other hand, in DMSO-d6, with strong solvent-solute... 

Homogeneous charge compression ignition engines require a smart control system to regulate the input quantities of the engine in various operational conditions. Achieving an optimum combustion needs an appropriate system response for different engine loads and speeds according to the power acquired from the engine, as well as the amounts of emissions present in the exhaust. Therefore, performing a set of experimental tests together with numerical simulations in a wide range of conditions facilitates calibration of the input parameters of the engine. In this study, the effects of the thermodynamic parameters and the thermokinetic parameters on the engine output in the preliminary design stage... 

Abstract: Au nanoparticles supported on cerium oxide/graphitic carbon nitride (CeO2@g-C3N4) was synthesized and used as heterogeneous catalyst in redox reaction. The catalyst was characterized by different techniques such as FT-IR, XRD, FE-SEM, EDS, TEM, BET, TGA, and ICP. The as-prepared ternary nanocomposite was used as an effective catalyst for the reduction of toxic 4-nitrophenol to useful 4-aminophenol by NaBH4. The rate constant value of reduction reaction reached up to 0.106 s−1 by Au/CeO2@g-C3N4, which was 3.8, and 8.8 times higher than that of Au@CeO2 (0.028 s−1), and Au@g-C3N4 (0.012 s−1) nanocomposites, respectively. The superior catalytic performance of as-prepared catalyst in... 

In the present research work the binary NiTi alloys with various compositions in the range of 50.3-51 at.% Ni were used. Samples have been annealed at 850 °C for 15 min and then quenched in water. In order to characterize transformation temperatures and enthalpy changes of the forward and the reverse martensitic transformation, Differential Scanning Calorimetric (DSC) experiments were performed. The enthalpy and entropy changes as a function of Ni atomic content have been thermodynamically investigated. Results show that enthalpy and entropy changes of martensitic transformation decrease when Ni atomic content increases. The variation of enthalpy and entropy of martensitic transformation... 

Three-dimensional graphenic adsorbents have been successfully synthesized by hydrothermal reduction and applied for deep removal of dibenzothiophene (DBT) from model fuel. The nanoporous spongelike structure of the graphenic compounds was confirmed using various characterization techniques. Reduced graphene oxide (rGO), carbon black-graphene composite (CB-G), and nickel-impregnated graphene (Ni-G) showed adsorption capacities of 41.8, 46.9, and 43.3 mg of DBT g-1, respectively, and the DBT concentration in the model fuel was diminished to less than 10 ppm. Thermodynamic parameters for the adsorption process evidenced feasible and exothermic adsorption on rGO and CB-G with negative enthalpy...