Nano-scale study on molecular structure, thermal stability, and mechanical properties of geopolymer

Li, W; Wang, Y; Yu, C; He, Z; Zuo, C; Yu, Y

Nano-scale study on molecular structure, thermal stability, and mechanical properties of geopolymer

Li, W Wang, Y Yu, C He, Z Zuo, C Yu, Y

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Publisher:: SPRINGER HEIDELBERG
Publication Type:: Journal Article
Citation:: Journal of the Korean Ceramic Society, 2023, 60, (2), pp. 413-423
Issue Date:: 2023-03-01

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Field	Value	Language
dc.contributor.author	Li, W
dc.contributor.author	Wang, Y
dc.contributor.author	Yu, C
dc.contributor.author	He, Z
dc.contributor.author	Zuo, C
dc.contributor.author	Yu, Y https://orcid.org/0000-0001-9592-8191
dc.date.accessioned	2024-01-18T03:53:30Z
dc.date.available	2024-01-18T03:53:30Z
dc.date.issued	2023-03-01
dc.identifier.citation	Journal of the Korean Ceramic Society, 2023, 60, (2), pp. 413-423
dc.identifier.issn	1229-7801
dc.identifier.issn	2234-0491
dc.identifier.uri	http://hdl.handle.net/10453/174763
dc.description.abstract	The well thermal stability and mechanical properties of geopolymer can be attributed to its predominant adhesive constituent, sodium alumino-silicate hydrate (N-A-S-H). However, the intrinsic relation between molecular structure, stoichiometry, and performance of N-A-S-H is far from being understood. Herein, the structure, thermal stability, and tensile behavior of N-A-S-H at different Si/Al ratio are investigated by means of ReaxFF molecular dynamics. The results show that, after extreme low/high temperature treatment, the atomic configuration can also recover to a large extent. The hydrolysis during high temperature treatment slightly inhibits the structure recovery. Its expansion strain at elevated temperature is much smaller than that of calcium silicate hydrate, the primary component of Portland cement. Aluminum addition diminishes alumino-silicate skeleton’s connectivity and promotes the formation of energetically unstable Al–O–Al bonds, resulting in the drop of thermal stability and mechanical properties. The consistence between simulations and experiments demonstrates the considerable function of molecular structure of N-A-S-H for the macro-performance of geopolymer. Graphical abstract: [Figure not available: see fulltext.] Sodium alumino-silicate hydrate (N-A-S-H), featuring cross-linked glassy structure, exhibits excellent thermal stability. Mechanical properties increase with Si/Al ratio.
dc.language	English
dc.publisher	SPRINGER HEIDELBERG
dc.relation	http://purl.org/au-research/grants/arc/IH150100006
dc.relation.ispartof	Journal of the Korean Ceramic Society
dc.relation.isbasedon	10.1007/s43207-022-00276-z
dc.rights	info:eu-repo/semantics/closedAccess
dc.subject.classification	Materials
dc.title	Nano-scale study on molecular structure, thermal stability, and mechanical properties of geopolymer
dc.type	Journal Article
utslib.citation.volume	60
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology
utslib.copyright.status	closed_access	*
dc.date.updated	2024-01-18T03:53:28Z
pubs.issue	2
pubs.publication-status	Published
pubs.volume	60
utslib.citation.issue	2

Abstract:

The well thermal stability and mechanical properties of geopolymer can be attributed to its predominant adhesive constituent, sodium alumino-silicate hydrate (N-A-S-H). However, the intrinsic relation between molecular structure, stoichiometry, and performance of N-A-S-H is far from being understood. Herein, the structure, thermal stability, and tensile behavior of N-A-S-H at different Si/Al ratio are investigated by means of ReaxFF molecular dynamics. The results show that, after extreme low/high temperature treatment, the atomic configuration can also recover to a large extent. The hydrolysis during high temperature treatment slightly inhibits the structure recovery. Its expansion strain at elevated temperature is much smaller than that of calcium silicate hydrate, the primary component of Portland cement. Aluminum addition diminishes alumino-silicate skeleton’s connectivity and promotes the formation of energetically unstable Al–O–Al bonds, resulting in the drop of thermal stability and mechanical properties. The consistence between simulations and experiments demonstrates the considerable function of molecular structure of N-A-S-H for the macro-performance of geopolymer. Graphical abstract: [Figure not available: see fulltext.] Sodium alumino-silicate hydrate (N-A-S-H), featuring cross-linked glassy structure, exhibits excellent thermal stability. Mechanical properties increase with Si/Al ratio.

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http://hdl.handle.net/10453/174763