Insight into hydration inhibition mechanism of amino trimethylene phosphonic acid on tricalcium silicate from first‐principles calculations

Although amino trimethylene phosphoric acid (ATMP) has been widely used as a retarder for Portland cement, its effect on cement hydration is poorly understood at the atomic level. In this study, we combine static calculation and ab initio molecular dynamics (AIMD) simulation to reveal the mechanism of the effect of ATMP on the initial stage of C3S hydration from multiple perspectives, quantitatively analyze the structural reconstruction and charge migration at the ATMP/C3S interface in the aqueous environment. By adsorbing on the surface of C3S, ATMP occupies the adsorption site of water molecules. Compared with the pure C3S surface, the addition of ATMP delays the hydroxylation of the C3S surface and inhibits the formation of Ca‐Ow bonds. This work gives new insights into understanding the hydration of C3S with ATMP and offers new approach of designing new cement retarder at the molecular level. Atomic Insights into the Hydration Inhibition Mechanism of Amino Trimethylene Phosphonic Acid.