Sima Mohammadnejad; Davood Alavi; Seyed Mohammad Javad Koleini
Abstract
In this work, the mechanism of zinc hydroxide and ammine complexation in caustic and ammonia leaching is investigated by molecular modelling using the density functional theory method. The speciation of zinc complexes is defined based on the thermodynamic data and Pourbiax diagrams. The mechanism of ...
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In this work, the mechanism of zinc hydroxide and ammine complexation in caustic and ammonia leaching is investigated by molecular modelling using the density functional theory method. The speciation of zinc complexes is defined based on the thermodynamic data and Pourbiax diagrams. The mechanism of Zn+2 complexation by hydroxide and ammine ligands is simulated by molecular modeling. The structure of reactants in the form of individual clusters is modelled using the density function theory. In order to compare the hydroxide and ammine species structures, the geometry studies are carried out as well. The ammoniacal salt effectiveness to improve the dissolution and stability of the ammine species is studied. The ligand single molecule interaction with a smithsonite molecule is done for a better understanding. Molecular modeling show that the zinc hydroxide species are more stable based on the higher reaction free energies. The reaction free energies decrease by adding the OH- and NH3 ions to the complexes from -30.12 kcal/mol to -16.943 kcal/mol, and -22.590 kcal/mol to 66.516 kcal/mol, respectively. The Zn-OH bonds are shorter than Zn-NH3, and the ammine species show more regular structures in comparison with the hydroxide structures. The change of free energies in the presence of ammoniacal salts indicate that the sulfate ions can significantly improve the dissolution of zinc oxide in ammonia. The smithsonite interaction with ammonia and hydroxide reveal that hydroxide ions lead to a higher interaction energy than ammonia (-36.396 vs. -28.238), which is consistent with the higher stability of hydroxide species. The results obtained well-explain the experimental results obtained before, and can be effectively used to optimize the alkaline leaching of zinc oxide ore.
A. Moeini; S. Mohammadnejad
Abstract
A comprehensive utilization of concentrated seawater is crucial in order to promote the development of the desalination industry as a key solution to global freshwater. Debromination of the desalination plant effluent as well as the bromine product extraction are two parallel goals, which have been the ...
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A comprehensive utilization of concentrated seawater is crucial in order to promote the development of the desalination industry as a key solution to global freshwater. Debromination of the desalination plant effluent as well as the bromine product extraction are two parallel goals, which have been the subject of many research studies as well as industrial operations. In this investigation, bromine extraction is investigated experimentally form the effluent of the Konarak desalination plant located in Chabahar bay, Iran. For this purpose, an air blow-out method is used, and the effects of the operating parameters including the temperature, pH, and chlorine gas flow rate are examined in a continuous reactor. The parameters are optimized, and the trend is discussed in details. The bromine concentration of the sample collected from the Pozm Tiyab area, close to the plant discharge point, has been determined to be 1.172 g/L using ion chromatography. A pre-concentration procedure is conducted in order to reach a concentration of 3.100 g/L by evaporation. A reactor with the dimensions of 60 mm × 800 mm is designed and assembled for the experimental studies. In order to investigate the operating parameters, a central composition design (CCD) method is used. Among the factors studied, only the chlorine gas flow rate has a substantial effect on the bromine recovery, and the effects of the other two factors are negligible in the pH range of 2-3 and the temperature range of 50-70 °C. At the three chlorine concentrations of 1, 1.5, and 2 L/min, the bromine production increases almost linearly with the increasing chlorination injection rate. The Br2 gas is recovered with a maximum rate of 93.8% and a bromine loss of 185 mg/L in the mother liquid. The optimum operating parameters to achieve this recovery are a pH of 2.5, a temperature of 60 ˚C, and a chlorine gas flow rate of 1.5 L/min.
