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Study of polycondensation process of metakaolin-based geopolymeric cement using semi-empirical AM1 calculations
Yunsheng Z.3; Wei S.3; Zongjin L.2; Yantao J.1
2009-08-03
Source PublicationAdvances in Cement Research
ISSN09517197 17517605
Volume21Issue:2Pages:67-73
AbstractIn the present study all possible reaction pathways involved in the polycondensation process of metakaolin-based geopolymeric cement were systemically discussed according to thermodynamic theory. The reaction energy of every possible polycondensation pathway was also calculated using the semi-empirical AM1 method. The optimum polycondensation pathway was analysed on the basis of the energy-minimised principle. The calculation results showed that framework clusters should be primary polycondensation products of geopolymeric cement made with NaOH or KOH-activated metakaolin, which was also verified by nuclear magnetic resonance spectroscopy equipped with magic angle spinning technique. In addition, the semi-empirical AM1 calculations revealed that the existence of sheet polycondensation clusters was also possible, the amount of which depended on the types of alkaline solution. © 2009 Thomas Telford Ltd.
DOI10.1680/adcr.2008.00017
URLView the original
Language英語
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Cited Times [WOS]:4   [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.,Wei S.,Zongjin L.,et al. Study of polycondensation process of metakaolin-based geopolymeric cement using semi-empirical AM1 calculations[J]. Advances in Cement Research,2009,21(2):67-73.
APA Yunsheng Z.,Wei S.,Zongjin L.,&Yantao J..(2009).Study of polycondensation process of metakaolin-based geopolymeric cement using semi-empirical AM1 calculations.Advances in Cement Research,21(2),67-73.
MLA Yunsheng Z.,et al."Study of polycondensation process of metakaolin-based geopolymeric cement using semi-empirical AM1 calculations".Advances in Cement Research 21.2(2009):67-73.
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