TY - JOUR
T1 - A molecular dynamic study of cementitious calcium silicate hydrate (C-S-H) gels
AU - Dolado, Jorge S.
AU - Griebel, Michael
AU - Hamaekers, Jan
PY - 2007/12
Y1 - 2007/12
N2 - 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 Ca-OH and Si-OH bonds formed, the relationship with commonly used structural models of C-S-H gels, such as 1.4 nm tobermorite and jennite, is discussed.
AB - 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 Ca-OH and Si-OH bonds formed, the relationship with commonly used structural models of C-S-H gels, such as 1.4 nm tobermorite and jennite, is discussed.
UR - http://www.scopus.com/inward/record.url?scp=36849017431&partnerID=8YFLogxK
U2 - 10.1111/j.1551-2916.2007.01984.x
DO - 10.1111/j.1551-2916.2007.01984.x
M3 - Article
AN - SCOPUS:36849017431
SN - 0002-7820
VL - 90
SP - 3938
EP - 3942
JO - Journal of the American Ceramic Society
JF - Journal of the American Ceramic Society
IS - 12
ER -