Print Email Facebook Twitter A molecular dynamics study of N-A-S-H gel with various Si/Al ratios Title A molecular dynamics study of N-A-S-H gel with various Si/Al ratios Author Chen, Y. (TU Delft Materials and Environment; South China University of Technology) Dolado, Jorge S. (Centro Mixto CSIC-UPV/EHU; Donostia International Physics Center) Yin, Suhong (South China University of Technology) Yu, Qijun (South China University of Technology) Kostiuchenko, A. (TU Delft Materials and Environment) Li, Z. (TU Delft Materials and Environment) Ye, G. (TU Delft Materials and Environment; Universiteit Gent) Contributor Ye, Guang (editor) Dong, Hua (editor) Liu, Jiaping (editor) Schlangen, Erik (editor) Miao, Changwen (editor) Date 2021 Abstract The understanding of sodium aluminosilicate hydrate (N-A-S-H) gel is still limited due to its complex and amorphous structure. Recently, molecular dynamics simulation has provided a unique opportunity to better understand the structure of N-A-S-H gel from nanoscale. In this work, the N-A-S-H gel structure was obtained by simulating the polymerization of Si and Al monomers by molecular dynamics. The simulated polymerization process is in good agreement with the experimental results especially in terms of the reaction rate of Si and Al species. The atomic structural features of the N-A-S-H gel were analyzed in terms of bond length and bond angle information, simulated X-ray diffraction (XRD) and Qn distribution. A significant finding is the existence of pentacoordinate Al in all simulated N-A-S-H structures, indicating that pentacoordinate Al in geopolymer does not only come from raw material. Besides, the results show that a smaller Si/Al ratio led to a more crosslinked and compacted structure of N-A-S-H gel. Subject molecular dynamicsN-A-S-H gelatomic structuresSi/Al ratio To reference this document use: http://resolver.tudelft.nl/uuid:cdc8cfa6-765a-4ced-a5d8-57b70d9b8d02 Publisher Delft University of Technology ISBN 978-94-6366-422-6 Source 4th International Rilem Conference on Microstructure Related Durability of Cementitious Composites: Microdurability 2020 Event 4th International Rilem Conference on Microstructure Related Durability of Cementitious Composites, 2021-04-29 → 2021-05-27, Online, Delft, Netherlands Part of collection Institutional Repository Document type conference paper Rights © 2021 Y. Chen, Jorge S. Dolado, Suhong Yin, Qijun Yu, A. Kostiuchenko, Z. Li, G. Ye Files PDF A_molecular_dynamics_stud ... _Si_Al.pdf 1.3 MB Close viewer /islandora/object/uuid:cdc8cfa6-765a-4ced-a5d8-57b70d9b8d02/datastream/OBJ/view