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Study of ion cluster reorientation process of geopolymerisation reaction using semi-empirical AM1 calculations
Yunsheng Z.3; Yantao J.1; Sun W.3; Zongjin L.2
2009
Source PublicationCement and Concrete Research
ISSN00088846
Volume39Issue:12Pages:1174-1179
AbstractIn this paper all the possible reaction pathways involved in ion clusters reorientation process of metakaolin based Geopolymeric cement were systemically investigated according to thermodynamic theory. The reaction energy of every possible reorientation pathway was also calculated using computational chemistry method-semi-empirical AM1 calculation. The optimum reorientation pathway was analyzed based on the energy-minimized principle. The calculation results showed that Si-Al hybrid reorientation should be primary reorientation pathway of Geopolymeric cement made with NaOH or KOH activated metakaolin. This viewpoint was also verified by Nuclear Magnetic Resonance Spectroscopy equipped with Magic Angle Spinning technique (MAS-NMR). In addition, the semi-empirical AM1 calculations revealed that the reorientation reaction is easier and stronger in NaOH solution than in KOH solution. © 2009 Elsevier Ltd. All rights reserved.
KeywordGeopolymeric cement (B) Ion clusters reorientation (E) Semi-empirical AM1 calculations
DOI10.1016/j.cemconres.2009.07.022
URLView the original
Language英語English
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Cited Times [WOS]:8   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Affiliation1.Hohai University
2.Hong Kong University of Science and Technology
3.Southeast University
Recommended Citation
GB/T 7714
Yunsheng Z.,Yantao J.,Sun W.,et al. Study of ion cluster reorientation process of geopolymerisation reaction using semi-empirical AM1 calculations[J]. Cement and Concrete Research,2009,39(12):1174-1179.
APA Yunsheng Z.,Yantao J.,Sun W.,&Zongjin L..(2009).Study of ion cluster reorientation process of geopolymerisation reaction using semi-empirical AM1 calculations.Cement and Concrete Research,39(12),1174-1179.
MLA Yunsheng Z.,et al."Study of ion cluster reorientation process of geopolymerisation reaction using semi-empirical AM1 calculations".Cement and Concrete Research 39.12(2009):1174-1179.
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