Sharif Digital Repository

The influences of hydroxyl functional group (-OH) on the thermodynamic and structural properties of ionic liquids (ILs) composed of 1-(2-Hydroxyethyl)-3-methyl imidazolium ([C2OHmim](+)) cation and the six different conventional anions, including [Cl](-), [NO3](-), [BF4](-), [PF6](-), [TfO](-), and [Tf2N](-) have been extensively investigated using classical molecular dynamics (MD) simulations combined with ab initio calculations over a wide range of temperature (298-550 K). The volumetric thermodynamic properties, enthalpy of vaporization, cohesive energy density, Hildebrand solubility parameter, and heat capacity at constant pressure were estimated at desired temperature. The simulated... 

The microscopic features of binary solvent systems formed by molecular solvents (methanol, ethanol, 2-methylpropan-2-ol, water, pyridine, acetonitrile, 1-propanol, 2-propanol, dimethylformamide) and the ionic liquid ([bmim]BF4) as cosolvent were used to select mixed solvents with particular characteristics. Molecular-microscopic solvent parameters corresponding to these binary mixtures were utilised to study the kinetics of the nucleophilic substitution reaction between 2-chloro-3,5-dinitropyridine and aniline to investigate and compare the effects of the solvents on a model chemical reaction. For these mixtures, the solvation behaviour is dominated by both the dipolarity/ polarisability and... 

Rate constants, k A, for the aromatic nucleophilic substitution reaction of 2-chloro-3,5-dinitropyridine with aniline were determined in different compositions of 2-propanol mixed with hexane, benzene, and 2-methylpropan-2-ol and 1-ethyl-3-methylimidazolium ethylsulfate ([Emim][EtSO4]) with dimethyl sulfoxide at 25°C. The obtained rate constants of the reaction in pure solvents are in the following order: 2-methylpropan-2-ol > dimethyl sulfoxide > 2-propanol > hexane > benzene > [Emim][EtSO4]. Molecularmicroscopic solvent parameters corresponding to the selected binary mixtures were utilized to study the kinetics of a nucleophilic substitution reaction in order to investigate and compare the... 

Mordenite (MOR) nanocrystals were synthesized using the hydrothermal method. Sol–gel and deposition methods were utilized to modify the zeolite surface with TiO2 and then AgBr or AgCl particles. Photocatalysts were characterized by using X-ray diffraction, Brunauer–Emmett–Teller (BET), and scanning electron microscopy techniques. Activity was evaluated by photodegradation of Acid Blue 92 as an azo dye. The effect of silver halide deposition on the photocatalytic behavior of the prepared nanocomposites was studied under both ultraviolet (UV) and visible light, and the results were compared. The results showed that AgCl/TiO2/MOR was more active under UV, while with visible source,... 

Photocatalytic reduction of p-nitrochlorobenzene was studied over aluminosilicate-based AgBr and AgBr-TiO2 photocatalysts which were prepared and characterized. The photoreaction was performed in the presence of LiBH4, which is a strong reducing agent, in the solution medium. A new mechanism is proposed for reduction of p-nitrochlorobenzene under photocatalytic conditions. The effect of pH, illumination source, LiBH4 concentration, temperature, catalyst dosage, and alcoholic scavengers was also studied. The results showed that the best efficiency was obtained over Ag/AgBr/TiO2/aluminosilicates at natural pH under UV light. We observed that the reaction yield was affected by changing the... 

Structural and intermolecular interactions of solvatochromic probes 4-nitroaniline, 4-nitroanisole, and Reichardt’s dye were investigated in the binary mixtures of 2-hydroxy ethylammonium formate as an ionic liquid with N,N-dimethyl formamide, dimethyl amine, and dimethyl sulfoxide. Solvatochromic parameters (ETN, normalized polarity parameter; π*, dipolarity/polarizability; β, hydrogen-bond acceptor basicity; α, hydrogen -bond donor acidity) were determined in ionic liquid mixtures at 25 °C using UV−vis spectroscopy. ETN parameters obtained from absorbance of Reichardt’s dye within various mixtures of ionic liquid were observed to be higher than predicted values from ideal additive... 

Selective oxidations of alkenes were investigated using molecular oxygen in aqueous solution under mild conditions. Colloidal gold nanoparticles are particularly versatile catalysts for oxidation reaction with exceptionally high efficiency and significant selectivity. Gold nanorods (Au NRs) exhibited a slightly enhanced activity compare to gold nanospheres  

Solute-solvent and solvent-solvent interactions were investigated for binary mixtures of an ionic liquid (IL) 2-hydroxy ethylammonium formate as with methanol, ethylene glycol and glycerol. The physicochemical properties of the solvent mixtures at 25 °C, over the whole range of mole fractions, were determined using solvatochromic probes. High normal polarity ( ENT ) in the alcohol-rich region confirms solute-solvent interactions in this medium. Dipolarity/polarizability (π ∗) show a different trend to ENT with a positive deviation from ideal behavior in IL-glycerol mixtures. However, these deviations for other solvent mixtures are insignificant. Contrary to what is observed for ENT and π ∗,... 

Ant colony optimization (ACO) is a well-known metaheuristic in which a colony of artificial ants cooperate in exploring good solutions to a combinatorial optimization problem. In this paper, an ACO algorithm is presented for the graph coloring problem. This ACO algorithm conforms to max-min ant system structure and exploits a local search heuristic to improve its performance. Experimental results on DIMACS test instances show improvements over existing ACO algorithms of the graph coloring problem  

Structural and molecular-microscopic properties of the solvatochromic probes 4-nitroaniline, 4-nitroanisole, and Reichardt’s dye were investigated in binary mixtures of ethylammonium propionate with methanol, ethanol, 1-propanol and 2-propanol. Solvatochromic parameters (α, hydrogen-bond donor acidity; β, hydrogen-bond acceptor basicity; π*, dipolarity/polarizability; ENT , normalized polarity parameter) in different binary mixtures of ionic liquid with molecular solvents were determined with UV–Vis spectroscopy. The ENT parameters show nearly ideal trends in all solvent mixtures, but the other parameters show different behavior in the mixtures. The π* parameters show a negative deviation... 

In this study, sintered porous polymeric materials made of high density polyethylene (HDPE) were fabricated through controlling the chain interdiffusion time at the transition temperature of semicrystalline and melt states. At this intermediate state, where both crystalline and amorphous phases coexist, the interfacial welding of HDPE particles is facilitated thanks to interdiffusion caused by chain relaxation phenomena. Then, by assuming a spherical shape and a cubic packing configuration of particles, a geometrical model was developed to predict porosity variations as sintering progresses. Moreover, the HDPE used, as a broad molecular weight distributed polymer, has different family chains... 

Sintering process at temperature intervals close to the melting point of polymers is greatly important due to its role in synthesizing porous materials. During sintering, particles of polymeric materials coalesce throughout a process called interdiffusion. On the contrary, crystallization strongly affects the interdiffusion process at temperature intervals below and close to the melting point. Apparently, the outcome of the contention between these two factors would determine the interfacial width. Therefore, the current study presents a model, which takes both crystallization and interdiffusion into account, to predict sintering kinetic. Consequently, interfacial strength was assessed with... 

In the present study, a novel α-MnO2/AgI photocatalyst was successfully fabricated by using hydrothermal/precipitation methods, and its photocatalytic performance was evaluated from the degradation of Acid blue 92 (AB92) dye under visible light irradiation. The surface and crystalline structure, morphology, and electro-chemical properties of the as-made photocatalyst were investigated by BET, XRD, XPS, SEM-EDS, TEM, DRS, PL, PC, and Raman analysis. The optimized nanocomposite (α-MnO2/AgI) with a weight ratio of 1:15 showed the best photocatalytic activity in the decomposition of AB92 with a removal efficiency of 100% in 40 min which was better than that of pure α-MnO2 (48%) and AgI (61%),...