Study of ion cluster reorientation process of geopolymerisation reaction using semi-empirical AM1 calculations

doi:10.1016/j.cemconres.2009.07.022

Residential College	false
Status	已發表Published
	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 Publication	Cement and Concrete Research
ISSN	00088846
Volume	39 Issue:12 Pages:1174-1179
Abstract	In 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.
Keyword	Geopolymeric Cement (b) Ion Clusters reorientatIon (e) Semi-empirical Am1 Calculations
DOI	10.1016/j.cemconres.2009.07.022
URL	View the original
Language	英語English
WOS ID	WOS:000272745700007
Scopus ID	2-s2.0-70350786416
Fulltext Access	View Full-Text via DOI View Full-Text via Web of Science View Full-Text via Scopus
Citation statistics
Document Type	Journal article
Collection	University of Macau
Affiliation	1.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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