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.

中文翻译：

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从第一性原理计算洞察氨基三亚甲基膦酸对硅酸三钙的水化抑制机制

尽管氨基三亚甲基磷酸 (ATMP) 已广泛用作波特兰水泥的缓凝剂，但其对水泥水化的影响在原子水平上却知之甚少。本研究结合静态计算和从头算分子动力学（AIMD）模拟，从多个角度揭示ATMP对C ₃ S水化初始阶段的影响机制，定量分析ATMP处的结构重构和电荷迁移。水环境中的/C _{3 S界面。 ATMP通过吸附在C 3} S表面，占据水分子的吸附位点。与纯C _{3 S表面相比，ATMP的添加延迟了C 3} S表面的羟基化并抑制了Ca-Ow键的形成。这项工作为理解 C ₃ S 与 ATMP的水合作用提供了新的见解，并提供了在分子水平上设计新型水泥缓凝剂的新方法。