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选取了代表性水溶液体系铝硅酸钠的典型试样:铝酸钠溶液、硅酸钠溶液、铝硅酸钠溶液,分别测定了它们的拉曼光谱。构建了系列铝硅酸钠溶液微结构模型,应用量子化学从头计算方法优化了空间几何构型,并计算了其拉曼光谱,计算结果分别与相应试样的实验拉曼光谱进行对比。结果表明:在高浓度条件下,铝酸钠溶液中铝物种的主要存在形式是Al(OH)-4(Q0)和Al2O(OH)2-6(2Q1),低浓度时只存在Q0结构的铝酸根离子,以4Q0聚集态的四水合分子形式存在;在2.0M Na2SiO3溶液中,硅酸钠团簇结构可能的存在形式是四水合Na2H2SiO4;在铝硅酸钠溶液中,铝硅酸根离子的形态是由Si-O-Si和Al-O-Si键以不同铝硅原子配比相互连接形成的环状或链状结构。
A typical sample of sodium aluminosilicate, which is a representative aqueous solution, was selected: sodium aluminate solution, sodium silicate solution and sodium aluminosilicate solution, and their Raman spectra were measured respectively. A series of microstructure models of sodium aluminosilicate solution were constructed. The geometrical configuration was optimized by using ab initio calculation method. The Raman spectrum was calculated. The calculated results were compared with the experimental Raman spectra of the corresponding samples respectively. The results showed that Al (OH) -4 (Q0) and Al2O (OH) 2-6 (2Q1) were the main forms of Al species in sodium aluminate solution at high concentration, and only Q0 structure existed at low concentration Aluminate ions exist in the form of 4Q0 aggregated tetrahydrate molecules. In 2.0M Na2SiO3 solution, the possible structure of sodium silicate clusters is Na2H2SiO4 tetrahydrate. In aluminosilicate solution, the aluminosilicate ions Morphology is a ring-shaped or chain-like structure formed by Si-O-Si and Al-O-Si bonds interconnected with different Al-Si atomic ratios.