Molecular Dynamics Simulation and Durability Experiment on Functional GO-Modified Cementitious Composites
Publication: Journal of Materials in Civil Engineering
Volume 36, Issue 1
Abstract
Microscopic characterization and macroscopic specific experiments are combined to explore the influence of functional graphene oxide (GO) on cementitious composites performance. The simulation through molecular dynamics (MD) characterizes the adsorption at the GO/C–S–H interface by analyzing the adsorption energy, radial distribution function (RDF), mean square displacement (MSD) and time correlation function (TCF), and the adsorption morphology of GO by radius of gyration (Rg) and concentration profile, reflecting the interface contact area used to further characterize interfacial bonding. The mechanical properties of mortar were tested, scanning electron microscopy (SEM) observed the mortar interface, and energy dispersive spectroscopy (EDS) calculated the ratio of Ca/Si. The durability of mortar was characterized, showing that the adsorption capacity of GO/C–S–H interface is: GO-C > GO-O > GO-N > GO-S. The GO-C has the strongest adsorption effect, and the interface adsorption effect of GO-S is the weakest. When the functionalized GO incorporation is 0.1%, GO-C can significantly improve the mechanical properties and durability of mortar. The enhancements of GO-O and GO-N are secondary, while GO-S showed the least improvement.
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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
Financial support from Postgraduate Innovation Program of Qingdao Agricultural University (Grant No. QNYCX22050), and the National Natural Science Foundation of China (Grant No. 51808310). Teaching research project of Qingdao Agricultural University, High-level Talent Scientific Research Fund project of Qingdao Agricultural University (1114324), College students innovation and entrepreneurship plan of Shandong province (S202210435085), and the shiyanjia lab (www.shiyanjia.com) is also thanked for providing SEM testing.
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Published In
Journal of Materials in Civil Engineering
Volume 36 • Issue 1 • January 2024
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© 2023 American Society of Civil Engineers.
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Received: Feb 7, 2023
Accepted: May 25, 2023
Published online: Oct 19, 2023
Published in print: Jan 1, 2024
Discussion open until: Mar 19, 2024
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