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A Structural Analysis Of Liquid AlF3/NaF Mixtures: Theoretical Raman Spectra
In order to study the nature of the liquid phase of AlF3/NaF mixtures numerically we need a computer simulation method which will yield the dynamical properties of the liquid. To get a better description of the liquid structure the potential used in the liquid state simulation calculations should be transferable between the liquid and solid phases. In this thesis the method of Madden et al. (Castiglione, M.; Wilson, M., Madden, P.A. Phys. Chem. Phys. 1999, 1, 165.) was used within a molecular dynamics calculation to build a suitable potential model which produces the solid and liquid states. The Al-Al, Al-Na, Al-F and Na-F radial distribution functions and the coordination numbers of Al3+ ion are obtained for various compositions of the mixtures. By analyzing the diffusion coefficients it was determined that the systems which are not crystalized are in the liquid phase for all compositions.
In this thesis study the theoretical Raman spectra of liquid Na3AlF6 (Cryolite) was calculated by computer simulation and the effects of the potential model on the results are examined in detail. The relationship, between the bands appearing in the spectra and the vibrational modes of the AlF6, AlF5 and AlF4 complex ions which are present in these melts, is discussed.
SOFUOĞLU Değer
Danışman : Prof.Dr. Haşim MUTUŞ
Anabilim Dalı : Fizik
Programı : Matematiksel Fizik
Mezuniyet Yılı : 2008
Tez Savunma Jürisi : Prof.Dr. Haşim MUTUŞ
Prof.Dr. Şehsuvar ZEBİTAY
Prof.Dr. K. Gediz AKDENİZ
Prof.Dr. Ali GİRGİN
Prof.Dr. Ömer OĞUZ
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