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The Effect of Ion and High Temperature and Pressure on the Solution System

Author: ChenXingLi
Tutor: WuXiaoJing
School: Hefei University of Technology
Course: Applied Chemistry
Keywords: Ethanol Hydrogen bonds Ion solvation Ion association Infrared Spectroscopy Raman spectroscopy
CLC: O645
Type: Master's thesis
Year: 2010
Downloads: 19
Quote: 0
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Abstract


This paper focuses on the internal structure of the subject between the solvent and solute, infrared vibrational spectroscopy and quantum chemical calculations on the basis of previous work, a series of studies. The main content is divided into the following parts: Part I: ethanol solutions of different concentrations of magnesium chloride ion - solvent interactions. Solvent molecules, changes in the infrared spectral band, indicating a strong interaction occurs between the metal ions with the ethanol molecules, and this effect is mainly achieved through the oxygen atom of the CO button, while calculating the number of solvates. Vibration technology, using near infrared spectroscopy analysis of the OH stretching vibration peak decomposition spectral curve fitting, a quantitative analysis of the trend in the hydrogen bonding between the species, and further reveal the microscopic properties of the solvation process. Part II: Study of different concentrations of lithium perchlorate, the case of the ethanol solution of sodium perchlorate and magnesium perchlorate ion solvation and ion association. The analysis in the case of the same solvent and the same anion derived the of Li the Na and Mg of 2 of the ability to solvate the ionic radius, ion charge of relations, through horizontal and vertical comparison the strength of the metal ion solvation capacity: Ca 2 gt; Mg 2 gt; Na gt; Li . Simultaneous analysis of different anions in the same solvent ion solvation and ion association of anion solvation, suggesting the possible existence of the form. Part III: select the same solute different solvents, to study the variation of the ion solvation, and discusses the influence of the nature of the solvent to solvate. Part IV: Raman spectroscopy study of supercritical aqueous ethanol pressure 9 5 range of 0MPa and temperature 100 4 00 ° C within the changes. Experimental results show that the mixture of hydrogen bonding increases with increasing pressure and decreases as the temperature increases, the role that occurs between the water molecule and the ethanol molecules. In the present study, the water molecules can be sufficiently providing terminal OH, therefore, occurs in the proton of the terminal hydration. Solution in different concentrations bond length and bond energies were calculated by quantum chemical calculations and MP2 and B3LYP methods. The calculations show that, After adding water, the water - ethanol combination of polymers can be less than the ethanol trimer binding energy, and for CH 3 CH 2 OH · (H < sub> 2 O) n , when the number of water molecules to reach 5, the center cluster and two different atomic bond, indicating that the two receptors can simultaneously into the donor key, draw the most stable structure of aqueous ethanol solution CH 3 CH 2 OH · (H 2 O) 2 CH 3 the CH 2 OH · (H 2 O) 3 , and increase energy with each other can be transformed into each other .

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Solution
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