Sharif Digital Repository

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  

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... 

A considerable amount of energy is lost in the parabolic trough solar collectors due to the poor capability of working fluid in full absorption of the concentrated solar irradiation across the receiver tube. A new hybrid method is recommended here to cover up such deficiency by simultaneously using a rotary absorber tube and magnetic field inducer with nanofluid. Results showed that the combination effects of the receiver rotation and the magnetic field improve the convection mechanism in the absorber and increase both energetic and exergetic performance of the collector. The study reveals that there is an optimal rotational speed in the each magnetic field intensity for different... 

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... 

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... 

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.... 

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... 

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... 

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... 

This investigation aims at understanding the underlying fundamentals of the isothermal solidification phenomenon during the transient liquid phase (TLP) bonding process. The isothermal solidification is governed by solid-state diffusion of the melting point depressant (MPD) into the base material, which, in turn, is controlled by both kinetic and thermodynamic parameters; however, the latter factor is generally ignored. In this work, the competition between kinetics and thermodynamics of diffusion were considered in TLP bonding of a nickel alloy, Monel 400, using two distinct filler metals including pure copper (Cu) and Ni-Si-B filler metal. The joint generated by Ni-Si-B filler metal... 

In the current work, the performance of untreated nanodiamonds (UNDs) and thermally oxidized nanodiamonds (ONDs), as adsorbents for selective adsorption of methylene blue (MB) and methyl orange (MO) from aqueous media, was examined. The adsorption isotherm, initial pH, ionic strength, and thermodynamic study were investigated in batch experiments. The equilibrium adsorption data were analyzed by Langmuir and Freundlich isotherm models, which indicated that the isotherms were well fitted with the Langmuir model for both dyes. Thermodynamic parameters indicated that the adsorption operation was a feasible, spontaneous, and physisorption process in experimental conditions. Meanwhile, the... 

In the current work, the performance of untreated nanodiamonds (UNDs) and thermally oxidized nanodiamonds (ONDs), as adsorbents for selective adsorption of methylene blue (MB) and methyl orange (MO) from aqueous media, was examined. The adsorption isotherm, initial pH, ionic strength, and thermodynamic study were investigated in batch experiments. The equilibrium adsorption data were analyzed by Langmuir and Freundlich isotherm models, which indicated that the isotherms were well fitted with the Langmuir model for both dyes. Thermodynamic parameters indicated that the adsorption operation was a feasible, spontaneous, and physisorption process in experimental conditions. Meanwhile, the... 

In the current work, the performance of untreated nanodiamonds (UNDs) and thermally oxidized nanodiamonds (ONDs), as adsorbents for selective adsorption of methylene blue (MB) and methyl orange (MO) from aqueous media, was examined. The adsorption isotherm, initial pH, ionic strength, and thermodynamic study were investigated in batch experiments. The equilibrium adsorption data were analyzed by Langmuir and Freundlich isotherm models, which indicated that the isotherms were well fitted with the Langmuir model for both dyes. Thermodynamic parameters indicated that the adsorption operation was a feasible, spontaneous, and physisorption process in experimental conditions. Meanwhile, the...