A molecular dynamics study of the aluminosilicate chains structure in Al-rich calcium silicate hydrated (C-S-H) gels
A molecular dynamics study of the aluminosilicate chains structure in Al-rich calcium silicate hydrated (C-S-H) gels
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11.2007Publisher
Institut für Numerische Simulation (INS)Publisher Location
BonnMetadata
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Citable Link (Handle URI) 
https://hdl.handle.net/20.500.11811/11971
Abstract
Calcium silicate hydrated (C-S-H) gel is the principal binding phase of the cement paste and responsible for its strength. It is basically composed of silicate chains held together with CaO layers, where different guest ions can enter its structure. In particular, the substitution of Al in the silicate chains is expected to play a decisive role for the resulting properties of the cementitious materials. This work explores by means of molecular dynamics simulation the incorporation of aluminium into C-S-H gel. For that purpose we simulate the polymerisation of C-S-H gel in presence of Al atoms and analyse both the connectivity of the (alumino)silicate chains and the position of the aluminium atoms within the structure of C-S-H gel.
Classification (DDC)
510 Mathematik 518 Numerische AnalysisFirst Publication
https://ins.uni-bonn.de/publication/preprintsRelated Publications
https://doi.org/10.1002/pssa.200778175Part of Series
INS Preprints ; 0707Manzano, Hegoi; Dolado, Jorge S.; Griebel, Michael; Hamaekers, Jan: A molecular dynamics study of the aluminosilicate chains structure in Al-rich calcium silicate hydrated (C-S-H) gels. In: INS Preprints, 0707.
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/11971
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/11971
@unpublished{handle:20.500.11811/11971,
author = {{Hegoi Manzano} and {Jorge S. Dolado} and {Michael Griebel} and {Jan Hamaekers}},
title = {A molecular dynamics study of the aluminosilicate chains structure in Al-rich calcium silicate hydrated (C-S-H) gels},
publisher = {Institut für Numerische Simulation (INS)},
year = 2007,
month = nov,
INS Preprints},
volume = 0707,
note = {Calcium silicate hydrated (C-S-H) gel is the principal binding phase of the cement paste and responsible for its strength. It is basically composed of silicate chains held together with CaO layers, where different guest ions can enter its structure. In particular, the substitution of Al in the silicate chains is expected to play a decisive role for the resulting properties of the cementitious materials. This work explores by means of molecular dynamics simulation the incorporation of aluminium into C-S-H gel. For that purpose we simulate the polymerisation of C-S-H gel in presence of Al atoms and analyse both the connectivity of the (alumino)silicate chains and the position of the aluminium atoms within the structure of C-S-H gel.},
url = {https://hdl.handle.net/20.500.11811/11971}
}
author = {{Hegoi Manzano} and {Jorge S. Dolado} and {Michael Griebel} and {Jan Hamaekers}},
title = {A molecular dynamics study of the aluminosilicate chains structure in Al-rich calcium silicate hydrated (C-S-H) gels},
publisher = {Institut für Numerische Simulation (INS)},
year = 2007,
month = nov,
INS Preprints},
volume = 0707,
note = {Calcium silicate hydrated (C-S-H) gel is the principal binding phase of the cement paste and responsible for its strength. It is basically composed of silicate chains held together with CaO layers, where different guest ions can enter its structure. In particular, the substitution of Al in the silicate chains is expected to play a decisive role for the resulting properties of the cementitious materials. This work explores by means of molecular dynamics simulation the incorporation of aluminium into C-S-H gel. For that purpose we simulate the polymerisation of C-S-H gel in presence of Al atoms and analyse both the connectivity of the (alumino)silicate chains and the position of the aluminium atoms within the structure of C-S-H gel.},
url = {https://hdl.handle.net/20.500.11811/11971}
}
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