Please use this identifier to cite or link to this item: http://bura.brunel.ac.uk/handle/2438/32113
Title: Tuning interfacial properties of C-A-S-H gels through Al/Si ratio control: Multiscale simulation insights
Authors: Wang, Y
Wang, P
Zhang, Y
Hou, D
Wang, M
Zhou, X
Keywords: interfacial tension;CASH gel;Al/Si ratio;molecular dynamics simulation;quantum chemical calculation;concrete durability
Issue Date: 6-Aug-2025
Publisher: Elsevier
Citation: Xia, W. et al. (2025) 'Tuning interfacial properties of C-A-S-H gels through Al/Si ratio control: Multiscale simulation insights', Case Studies in Construction Materials, 23, e05149, pp. 1 - 13. doi: 10.1016/j.cscm.2025.e05149.
Abstract: Understanding the role of aluminum incorporation in calcium-aluminosilicate-hydrate (CASH) gels is crucial for enhancing cement-based materials’ durability. The presented research employs molecular dynamics simulations and quantum chemical calculations to examine how changing the Al/Si ratio affects the interfacial tension of CASH gels with water. The results reveal that initial aluminum addition increases interfacial tension, while further increases in the Al/Si ratio lead to a gradual reduction, indicating an optimal aluminum content for minimizing solution transport. Analysis of the interface microstructure and lamellar interfacial tension suggests that increased Al/Si ratios contribute to a more homogeneous interface. Molecular interaction analysis shows that calcium is a key factor in interfacial bonding, with aluminum enhancing calcium adsorption and inhibiting its detachment. Quantum chemical analysis confirms that calcium adsorption occurs via electrostatic interactions, with weaker electron localization in aluminum-containing structures. These findings shed light on the mechanism by which aluminum in CASH gels inhibits transportation at the molecular level, offering valuable guidance for designing durable concrete materials.
Description: Data availability: The data that has been used is confidential.
URI: https://bura.brunel.ac.uk/handle/2438/32113
DOI: https://doi.org/10.1016/j.cscm.2025.e05149
Other Identifiers: ORCiD: Muhan Wang https://orcid.org/0000-0001-7786-4825
ORCiD: Xiangming Zhou https://orcid.org/0000-0001-7977-0718
Article number: e05149
Appears in Collections:Dept of Civil and Environmental Engineering Research Papers

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