The Effect Of Ion And High Temperature And Pressure On The Solution System

The interactions of ions with some solvent molecules and related ions have been studied by infrared spectroscopy .Moreover the optimized structures and some thermodynamic properties were obtained by DFT calculation. The main contents of the present work are as follows:1.Infrared spectrometry is applied to the study of interactions between ion and solvent as well as between ion and ion in ethanol solution of Mg²⁺ with different concentrations.As is shown by changes of molecular band of the solvent, strong interaction occurred between ions and ethanol through oxygen atom of the C-O structure. Trough deconvolution of the spectra obtained, solvation number of the Mg²⁺ is calculated quantitatively. Near-Infrared spectrometry is applied to the study of the shifts of the ethanol O-H stretch are ascribed to the change of the hydrogen bonded impelled by the concentration of ions.2.The ion solvation in solutions and ions association in ethanol have been inveatigated by FTIR spectroscopy. Trough analyst of the spectra obtained, the abality of solvation of Li⁺,Na⁺,Mg²⁺ and Ca²⁺ is related to the ionic radius and ionic charge, and the result is Ca²⁺>Mg²⁺> Na⁺>Li⁺. Meanwhile,the Infrared spectrometry is applied to the study of interactions between different anion and same solvent, and explore the effects of anions on solvation, suggesting the possible forms of solution.3.Infrared spectrometry is applied to the study of interactions between solute and solvent, and explore the effects of ion solvation, exploring of the nature of solvent on the solvation effects.4. The present paper is aimed to discuss the structure of alcohol/water mixture at temperature and pressures in the range of 100⁴00℃and 9⁵0MPa respectively using Raman spectrum. The results show that hydrogen bonds have been effected in the mixture over the range, and the degree of hydrogen bonding is found to increase with the increasment of pressure and the decrease of temperature. It indicates that molecules of water interact with molecules of alcohol. In this water-rich region, the population of molecules of water are sufficient to occupy all terminal proton OH, and thus, hydration takes place at the terminal proton. The results obtained at higher content of alcohol indicates that the alcohol- alcohol interact possibly. The established theories of MP2 and B3LYP are applied to calculate the bond length and the binding energy of different components. The calculations have revealed that the binding energy of ethanol trimer is larger than the energy of water - ethanol polymer, and when added on water, it is found that when water molecules up to 5, the neutral clusters of the type CH₃CH₂OH·(H₂O)_n were bonded with two different atoms using the same atom as acceptor. This would mean that two acceptor can use donator bond together. And the most stable structure are CH₃CH₂OH·(H₂O)₂ and CH₃CH₂OH·(H₂O)₃, which transform each other possibly when added a little energy.