UM
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 PublicationJianzhu Cailiao Xuebao/Journal of Building Materials
ISSN10079629
Volume8Issue:5Pages:485-494
AbstractBased 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.
KeywordComputational chemistry Dissolution process Geopolymer Metakaolinite
URLView the original
Language英語
Fulltext Access
Document TypeJournal article
CollectionUniversity of Macau
Affiliation1.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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