铝酸盐水泥矿物结构与性能的量子化学计算研究

STUDIES ON QUANTUM CHEMISTRY CALCULATIONS OF STRUCTURE AND PROPERTIES OF ALUMINATE CEMENT MINERALS

用量子化学的电荷自洽离散变分Ｘα（ＳＣＣ－ＤＶ－Ｘα）计算方法研究了ＣａＯ－Ａｌ２Ｏ３系统五种水泥矿物的结构、性能与化学键之间的关系及固溶的杂质离子Ｎａ＋对矿物性能的影响。计算结果表明：Ｃａ－Ｏ共价键强度的次序是Ｃ３Ａ＜Ｃ１２Ａ７＜ＣＡ＜ＣＡ２＜ＣＡ６，且各矿物的Ｃａ—Ｏ键强度都小于它们的Ａｌ—Ｏ键强度，与相应的水泥矿物水化活性的实验结果一致。Ｎａ＋固溶于Ｃ３Ａ结构后使其Ａｌ—Ｏ键增强，水化活化能变大，态密度减小，被认为是Ｎａ＋降低Ｃ３Ａ水化活性的主要原因。

SCC-DV-Xα computational method of quantum chemistry is used to study the relationship among structure, property and chemical bond of five cement minerals in the system CaO Al 2O 3, as well as the effect of sodium ion entering into its lattice on property of the mineral. The calculated results show that the order of Ca—O covalent bond strength is C 3A<C 12 A 7<CA<CA 2<CA 6,and the strength of their Ca—O bonds is all less than that of the Al—O bonds, which are consistent with the experimental results of hydration activity of the corresponding cement minerals. After sodium ion entering into the structure of C 3A, Al—O bonds will be strengthened, the hydraulic activation energy is increased, and the density of states is decreased. These are believed as the main reasons for the decrease of hydration activity of doped C 3A.