Elucidating the synergistic effects of temperature rise inhibitor at the water tricalcium silicate interface

Abstract

Organic–inorganic composites play a crucial role in modulating concrete properties, encompassing interfacial interactions and their synergistic mechanisms. Unraveling these interactions presents a formidable challenge. In this study, molecular dynamics simulations were employed to probe the intricate structure, competition, and equilibrium state of interfacial connections involving a temperature rise inhibitor (TRI), C3S, and water. Computational results reveal that the interplay of different bonding networks significantly influences the equilibrium state of the C3S–TRI interfacial interactions, marked by dynamic adsorption–desorption equilibria. The interaction between C3S and TRI manifests in intricate calcium–oxygen and hydrogen bonding networks, which are both easily disturbed by water molecules. Oxygen sites in water serve as binding sites for calcium atoms in C3S and hydrogen atoms in TRI, thereby attenuating the C3S–TRI bonding. Simultaneously, hydrogen sites in water engage with oxygen sites in the TRI, diminishing calcium–oxygen bonding and prompting the detachment of TRI from the C3S surface. Moreover, these hydrogen sites interact with the oxygen sites on the C3S surface, inducing lattice structure alterations and removal of calcium atoms from C3S. As TRI detaches into the liquid phase, it forms complexes with calcium ions, reducing the migration rate of calcium ions within the liquid phase. This study represents the inaugural comprehensive evaluation of the interfacial interaction mechanism between TRI, C3S, and water, offering fundamental insights into the impact of TRI on the evolution of the C3S phase. These findings contribute to a deeper understanding of the complex interplay governing concrete properties, paving the way for enhanced control and optimization in concrete technology.