Shock Wave–Induced Dynamic Mechanical Behavior of Calcium Silicate Aluminate Hydrate at the Molecular Scale
Publication: Journal of Materials in Civil Engineering
Volume 35, Issue 8
Abstract
Calcium silicate aluminate hydrate (C-A-S-H) is the main hydration product of cement mixed with industrial wastes. The purpose of this study is to understand the dynamic mechanical behavior and structural transformations of molecular-scale C-A-S-H induced by shock waves. Three C-A-S-H models with Al/Si ratios of 0.0, 0.1, and 0.2 are constructed and reactive molecular dynamics simulations are used to perform shock compressions with different shock velocities from to . The distributions of particle velocity, pressure, and density along the shock direction are calculated using the binning analysis method, allowing Hugoniot pressure-specific volume curves to be derived. The results reveal that shock waves may induce elastic, elastic-plastic, or shock Hugoniot responses in molecular-scale C-A-S-H, depending on the Al/Si ratio and the shock velocity. Below the Hugoniot elastic limit (HEL), higher Al/Si ratios cause the elastic wave to propagate farther due to the cross-linking effect of aluminate units. Above the HEL, higher Al/Si ratios give rise to a distinct two-wave structure characteristic comprising a plastic front and an elastic precursor. This characteristic becomes less pronounced as the shock velocity increases. Analysis of the molecular structural transformations of C-A-S-H revealed that the main atomic deformation behavior below the HEL involves a reduction of interatomic distances; above the HEL the main response is a densification of water molecules followed by a general collapse of the layered structure as the shock velocity increases.
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Data Availability Statement
Some or all data, models, or code that support the findings of this study are available from the corresponding author upon reasonable request.
Acknowledgments
We acknowledge the facility’s support with numerical calculations using the Tianhe-2 supercomputer located in the National Supercomputing Center in GuangZhou, Big Data Computing Center of Southeast University. This project is financially supported by the National Natural Science Foundation of China (Grant No. 51378104) and “One belt, one road” innovation cooperation project under policy guidance plan of Jiangsu Province (Grant No. BZ2021011). The authors are grateful to the editors and anonymous reviewers for their professional comments and valuable suggestions in improving the quality of the paper.
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Published In
Journal of Materials in Civil Engineering
Volume 35 • Issue 8 • August 2023
Copyright
© 2023 American Society of Civil Engineers.
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Received: Jun 3, 2022
Accepted: Dec 23, 2022
Published online: May 25, 2023
Published in print: Aug 1, 2023
Discussion open until: Oct 25, 2023
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