Interfacial Thickness Characterization and Tensile Properties of Calcium-Silicate-Hydrate/Calcium Hydroxide Composites via Molecular Dynamics Simulations
Publication: Journal of Materials in Civil Engineering
Volume 36, Issue 4
Abstract
As the main hydration products, calcium-silicate-hydrate (C─ S─ H) and portlandite (CH) contribute significantly to the tensile strength of cementitious materials. However, the role of interface in the C─ S─ H/CH composites remains unexplored. This paper aims at elucidating the interfacial tensile properties of C─ S─ H/CH composites via molecular dynamics simulations with the ReaxFF forcefield. A method quantifying the thickness of the atomic-level interfacial transition zone in composites through potential energy analysis was proposed, with the value of . Results showed that all models had damages at or near the interfaces. The tensile strength of composites relied highly upon material orientations. Elevated loading speed enhanced the tensile strength of composites, and their strain rate sensitivity was more significant than either C─ S─ H or CH. Failure mechanisms were revealed via chemical bond evolution. A nanoscopic tensile constitutive model was formulated based on Morse potential function. This research sheds light on the role of the interfacial area in two-phase composites at the atomic scale, which provides essential inputs for further multiscale studies.
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Data Availability Statement
All data, models, and code generated or used during the study appear in the published article.
Acknowledgments
This work was supported by the National Key Research and Development Program of China (No. 2017YFC0404902), the National Natural Science Foundation of China (No. 52079047), the Fundamental Research Funds for the Central Universities (No. B200203082), and the Postgraduate Research & Practice Innovation Program of Jiangsu Province (No. KYCX20_0437). We acknowledge the use of High Performance Computing Platform provided by Hohai University.
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Journal of Materials in Civil Engineering
Volume 36 • Issue 4 • April 2024
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© 2024 American Society of Civil Engineers.
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Received: Mar 28, 2023
Accepted: Sep 20, 2023
Published online: Jan 22, 2024
Published in print: Apr 1, 2024
Discussion open until: Jun 22, 2024
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