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Study on the Ionic Hydration of Ca2+, Mg2+, Cl-

Author: LiFei
Tutor: YuanJunSheng
School: Hebei University of Technology
Course: Chemical Engineering
Keywords: Calcium Magnesium Chlorine Ion hydration Molecular dynamics simulations X-ray diffraction
CLC: O611.3
Type: Master's thesis
Year: 2011
Downloads: 31
Quote: 0
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Abstract


Molecular dynamics method on Ca , 2 , Mg 2 , Cl - three single-ion hydration study investigated The temperature and concentration of CaCl 2 , MgCl 2 hydration of ions in solution impact, and explore the application XRD diffraction experimental determination of the solution structure of the experimental method to sea water The development and utilization of certain theoretical basis. Simulated at 298K, the density of the aqueous solution 1.0g/cm 3 Ca 2 Mg 2 the Cl - The hydration phenomenon, to give the corresponding ions of water molecules around the microscopic distribution. Found around in the cationic, water molecules to close to its oxygen ion cation; in the anion surrounding water molecules by which one of the hydrogen atoms to close to anions. Calculated Ca 2 , the Mg 2 Cl - radial distribution functions, coordination number curve, hydration number, hydrodynamic radius found that the hydration number of Ca 2 and hydration radius are greater than the Mg 2 Ca 2 hydration capacity than Mg 2 . In comparison with other literature, this paper calculated self-diffusion coefficient is closer to the experimental results. To temperature of 298K, 323K and 373K CaCl 2 the the MgCl 2 ion hydration solution system were calculated, found temperature of the of Ca 2 < / sup>, Cl - short-range hydration structure has some influence, as the temperature increases, the the the CaCl 2 solution Ca 2 of coordination number were increased, Cl - a coordination number is reduced as the temperature rises and no effect on the Mg 2 coordination number. The higher the temperature, the particle motion is more active with increasing temperature, CaCl , 2 solution the MgCl 2 Ca 2 the mg 2 , self-diffusion coefficient of Cl - have tended to increase. At a temperature of 298K conditions, the concentration for 0.901mol / L, 2.703mol / L, 5.406mol / L of CaCl solution of 2 Ca 2 , Cl - of the radial distribution function, and obtained the corresponding coordination number, and found that with the increase of the concentration of the the CaCl 2 solution the of Ca 2 Cl - with the median into decreased. At the same time, with the increase of the concentration of Ca 2 , Cl - also have lower self-diffusion coefficient trend. This may be due to concentration, exacerbated ion microstructure caused by the reverse movement. With PXRD, explore the electrolyte solution structure determination. The selected thickness of 0.00625mm Mylar film as a window material, the initially obtained solution of the X-ray diffraction pattern.

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CLC: > Mathematical sciences and chemical > Chemistry > Inorganic Chemistry > Chemical elements and inorganic compounds > Nature
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