A molecular dynamics study of cementitious calcium silicate hydrate (C-S-H) gels
A molecular dynamics study of cementitious calcium silicate hydrate (C-S-H) gels
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05.2007Publisher
Institut für Numerische Simulation (INS)Publisher Location
BonnMetadata
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https://hdl.handle.net/20.500.11811/11968
Abstract
In this article we study the polymerization of silicic acids (Si(OH)4) in the presence of calcium ions by molecular dynamics simulations. We focus on the formation and structure of cementitious calcium silicate hydrate (C-S-H) gels. Our simulations confirm that, in accordance with experiments, a larger content of calcium ions slows down the polymerization of the cementitious silicate chains and prevents them from forming rings and three-dimensional structures. Furthermore, by an analysis of the connectivity of our simulated silicate chains and by a count of the number of formed Ca-OH and Si-OH bonds, the relationship with commonly employed structural models of calcium silicate hydrate (C-S-H) gels, such as 1.4-nm tobermorite and jennite, is discussed.
Classification (DDC)
510 Mathematik 518 Numerische AnalysisFirst Publication
https://ins.uni-bonn.de/publication/preprintsRelated Publications
https://doi.org/10.1111/j.1551-2916.2007.01984.xPart of Series
INS Preprints ; 0701Dolado, Jorge S.; Griebel, Michael; Hamaekers, Jan: A molecular dynamics study of cementitious calcium silicate hydrate (C-S-H) gels. In: INS Preprints, 0701.
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/11968
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/11968
@unpublished{handle:20.500.11811/11968,
author = {{Jorge S. Dolado} and {Michael Griebel} and {Jan Hamaekers}},
title = {A molecular dynamics study of cementitious calcium silicate hydrate (C-S-H) gels},
publisher = {Institut für Numerische Simulation (INS)},
year = 2007,
month = may,
INS Preprints},
volume = 0701,
note = {In this article we study the polymerization of silicic acids (Si(OH)4) in the presence of calcium ions by molecular dynamics simulations. We focus on the formation and structure of cementitious calcium silicate hydrate (C-S-H) gels. Our simulations confirm that, in accordance with experiments, a larger content of calcium ions slows down the polymerization of the cementitious silicate chains and prevents them from forming rings and three-dimensional structures. Furthermore, by an analysis of the connectivity of our simulated silicate chains and by a count of the number of formed Ca-OH and Si-OH bonds, the relationship with commonly employed structural models of calcium silicate hydrate (C-S-H) gels, such as 1.4-nm tobermorite and jennite, is discussed.},
url = {https://hdl.handle.net/20.500.11811/11968}
}
author = {{Jorge S. Dolado} and {Michael Griebel} and {Jan Hamaekers}},
title = {A molecular dynamics study of cementitious calcium silicate hydrate (C-S-H) gels},
publisher = {Institut für Numerische Simulation (INS)},
year = 2007,
month = may,
INS Preprints},
volume = 0701,
note = {In this article we study the polymerization of silicic acids (Si(OH)4) in the presence of calcium ions by molecular dynamics simulations. We focus on the formation and structure of cementitious calcium silicate hydrate (C-S-H) gels. Our simulations confirm that, in accordance with experiments, a larger content of calcium ions slows down the polymerization of the cementitious silicate chains and prevents them from forming rings and three-dimensional structures. Furthermore, by an analysis of the connectivity of our simulated silicate chains and by a count of the number of formed Ca-OH and Si-OH bonds, the relationship with commonly employed structural models of calcium silicate hydrate (C-S-H) gels, such as 1.4-nm tobermorite and jennite, is discussed.},
url = {https://hdl.handle.net/20.500.11811/11968}
}
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