用半经验AM1算法研究地聚合反应中的溶解过程  

Quantitative Study on the Dissolution Process of Geopolymerisation Reaction Using Semi-empirical AM1 Method

作　　者：张云升[1] 孙伟[1] 李宗津[2] 林玮[1] 

机构地区：[1]东南大学材料科学与工程系,江苏南京210096 [2]香港科技大学土木工程系

出　　处：《建筑材料学报》2005年第5期485-494,共10页Journal of Building Materials

基　　金：国家自然科学基金资助项目(50278018);武汉理工大学硅酸盐材料工程教育部重点实验室开放基金资助项目(SYSJJ2004-02)

摘　　要：在评析偏高岭土分子结构的基础上,建立了其结构代表模型,然后利用计算化学中的半经验AM1算法研究了该模型在高碱环境下的溶解全过程.计算结果表明,[AlO4]单六元环比[SiO4]单六元环更具有活性;偏高岭土在NaOH溶液中比在KOH溶液中更易发生溶解反应;Na+比K+表现出更为强烈的离子配位反应;偏高岭土溶解后的残环和碱溶液进一步反应与残环及碱溶液的种类有关.Based on the analysis of molecular structure of metakaolinite, molecular models representing the structure of metakaolinite were established in this paper. The whole dissolution process of these models under strongly alkaline condition were quantitatively investigated using computational chemistry method semi-empirical AM1. The computation result shows that 6 -member ring model of A104 tetrahedron was more reactive than 6-member ring model of SiO4 tetrahedron. NaOH exhibits more dissolution reactivity than KOH. The further reaction between remaining broken ring cluster and strongly alkaline solution depends on the types of the remaining broken ring clusters and alkaline solutions.

关 键 词：地聚合物 偏高岭土 溶解过程 计算化学 

分 类 号：TQ170.1[化学工程—硅酸盐工业]