Quantitative study on the dissolution process of geopolymerisation reaction using semi-empirical AM1 method

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	Quantitative study on the dissolution process of geopolymerisation reaction using semi-empirical AM1 method
	Zhang Y.-S.2; Sun W.2; Li Z.-J.1; Lin W.2
	2005-10-01
Source Publication	Jianzhu Cailiao Xuebao/Journal of Building Materials
ISSN	10079629
Volume	8 Issue:5 Pages:485-494
Abstract	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 AlO tetrahedron was more reactive than 6-member ring model of SiO 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.
Keyword	Computational chemistry Dissolution process Geopolymer Metakaolinite
URL	View the original
Language	英語English
Fulltext Access	View Full-Text via Scopus
Document Type	Journal article
Collection	University of Macau
Affiliation	1.Hong Kong University of Science and Technology 2.Southeast University
Recommended Citation GB/T 7714	Zhang Y.-S.,Sun W.,Li Z.-J.,et al. Quantitative study on the dissolution process of geopolymerisation reaction using semi-empirical AM1 method[J]. Jianzhu Cailiao Xuebao/Journal of Building Materials, 2005, 8(5), 485-494.
APA	Zhang Y.-S.., Sun W.., Li Z.-J.., & Lin W. (2005). Quantitative study on the dissolution process of geopolymerisation reaction using semi-empirical AM1 method. Jianzhu Cailiao Xuebao/Journal of Building Materials, 8(5), 485-494.
MLA	Zhang Y.-S.,et al."Quantitative study on the dissolution process of geopolymerisation reaction using semi-empirical AM1 method".Jianzhu Cailiao Xuebao/Journal of Building Materials 8.5(2005):485-494.

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