UM
Molecular dynamics study of water and ions transported during the nanopore calcium silicate phase: Case study of jennite
Hou D.; Li Z.
2014
Source PublicationJournal of Materials in Civil Engineering
ISSN08991561
Volume26Issue:5Pages:930-940
AbstractDurability is an important property that determines the long-term behavior of cement-based materials. Water and ions are transported in nanopores of calcium-silicate-hydrate (C-S-H) gels, the main element in cement-based material, which significantly influences the durability of cement. Because of its structural similarity, jennite, an important mineral analog of C-S-H gel, is first taken to investigate the transport behavior at a molecular level. In this paper, structural and dynamical properties of the water/ions and the jennite interface are studied by the molecular dynamics (MD) simulation method. On the (001) surface of jennite, water molecules diffusing in the channel between silicate chains demonstrate the following structural water features: large density, good orientation preference, ordered interfacial organization, and low diffusion rate. The channel water molecules have more H-bonds connected with the neighboring water molecules and solid surface. As the distance from the channel increases, the structural and dynamical behavior of water molecules varies and gradually translates into bulk water properties at 10 Å from the liquid-solid interface. With respect to the interaction between jennite and the ions, the surface demonstrates Cl repulsion and Na adsorption. With increased ion concentration, the jennite adsorption capability for Cl is enhanced because Na and Cl aggregate to form a cluster in the interfacial region. The simulation results, matching well with the Cl Nuclear Magnetic Resonance (NMR) studies and isotherm adsorption tests, give a molecular-scale interpretation of experimental studies. © 2014 American Society of Civil Engineers.
KeywordCalcium silicate hydrate Chloride binding Jennite Molecular dynamics (MD)
DOI10.1061/(ASCE)MT.1943-5533.0000886
URLView the original
Language英語
Fulltext Access
Citation statistics
Cited Times [WOS]:18   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
AffiliationHong Kong University of Science and Technology
Recommended Citation
GB/T 7714
Hou D.,Li Z.. Molecular dynamics study of water and ions transported during the nanopore calcium silicate phase: Case study of jennite[J]. Journal of Materials in Civil Engineering,2014,26(5):930-940.
APA Hou D.,&Li Z..(2014).Molecular dynamics study of water and ions transported during the nanopore calcium silicate phase: Case study of jennite.Journal of Materials in Civil Engineering,26(5),930-940.
MLA Hou D.,et al."Molecular dynamics study of water and ions transported during the nanopore calcium silicate phase: Case study of jennite".Journal of Materials in Civil Engineering 26.5(2014):930-940.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Hou D.]'s Articles
[Li Z.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Hou D.]'s Articles
[Li Z.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Hou D.]'s Articles
[Li Z.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.