硅酸盐玻璃和熔体结构的拉曼光谱定量解析
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摘要
采用核磁共振谱和拉曼光谱对不同Na_2O浓度的系列二元钠硅酸盐玻璃进行了测定。采用精细结构Q_i~(jklm)对所得的核磁共振谱进行分峰拟合,得到不同Q_i~(jklm)结构在核磁共振谱中的化学位移和相对含量以及初级结构Q_i的相对含量。此外,通过构建系列硅酸盐玻璃和熔体中存在的团簇结构模型,采用量子化学从头计算方法模拟团簇的振动波数和拉曼活性,获取拉曼光谱散射截面函数。结果表明,开发的拉曼光谱定量方法与核磁共振方法在硅酸盐玻璃结构的解析上吻合良好,实验也表明适合高温原位检测的拉曼光谱技术可以实现硅酸盐熔体结构的定量解析。
A series of binary sodium silicate glasses with different Na_2 O concentrations were determined using nuclear magnetic resonance spectroscopy and Raman spectroscopy.The obtained nuclear magnetic resonance spectrum was subjected to peak-saturation fitting using the fine structure Q~(jklm)to obtain the chemical shift and relative content of the different Q~(jklm)structures in the nuclear magnetic resonance spectrum and the relative content of the primary structure Qi.In addition,by constructing a series of cluster structure models in the series of silicate glass and the melt,the quantum chemical ab initio method was used to simulate the vibrational wavenumber and Raman activity of the clusters,and the Raman scattering cross section function was obtained.The results show that the developed Raman spectroscopy quantitative method and the NMR method agree well with the analysis of silicate glass structure.The experiment also shows that Raman spectroscopy suitable for high temperature in-situ detection can achieve quantitative analysis of silicate melt structure.
A series of binary sodium silicate glasses with different Na_2 O concentrations were determined using nuclear magnetic resonance spectroscopy and Raman spectroscopy.The obtained nuclear magnetic resonance spectrum was subjected to peak-saturation fitting using the fine structure Q~(jklm)to obtain the chemical shift and relative content of the different Q~(jklm)structures in the nuclear magnetic resonance spectrum and the relative content of the primary structure Qi.In addition,by constructing a series of cluster structure models in the series of silicate glass and the melt,the quantum chemical ab initio method was used to simulate the vibrational wavenumber and Raman activity of the clusters,and the Raman scattering cross section function was obtained.The results show that the developed Raman spectroscopy quantitative method and the NMR method agree well with the analysis of silicate glass structure.The experiment also shows that Raman spectroscopy suitable for high temperature in-situ detection can achieve quantitative analysis of silicate melt structure.
引文
[1] Mysen B O,Virgo D,Scarfe C M.Braz.J.Biol.,1980,74(7):290.
[2] Mcmillan P F,Wolf G H,Poe B T.Chem.Geol.,1995,96(3):351.
[3] You J L,Jiang G C,Hou H Y,et al.J.Raman Spectrosc.,2005,36:237.
[2] Mcmillan P F,Wolf G H,Poe B T.Chem.Geol.,1995,96(3):351.
[3] You J L,Jiang G C,Hou H Y,et al.J.Raman Spectrosc.,2005,36:237.