As the main components of Portland cement, calcium silicates show substantial differences in their hydration reactivity which have not been fully explained. A comprehensive comparison of the initial hydration process of calcium silicates, namely dicalcium silicate (C₂S) and tricalcium silicate (C₃S), was conducted using molecular dynamics simulations. The initial hydration process was divided into three stages using cut-off times of 0.001 ns and 3 ns. The hydration of M₃-C₃S (010) was more evident than that of β-C₂S (100), supported by the hydroxylation degree, radial distribution function, atomic density profile, etc. The coordination number of the surface Ca atoms might be the underlying reason for such a difference. Interactions between cement surfaces and water molecules were mainly characterised by solid OH bonding and Ca-water O bonding. Dissolution of Ca atoms was observed, although quite scarce, while no dissolution of Si atoms was observed.

作为硅酸盐水泥的主要成分，硅酸钙在其水化反应性方面表现出显着差异，这一点尚未得到充分解释。使用分子动力学模拟对硅酸钙，即硅酸二钙 (C ₂ S) 和硅酸三钙 (C ₃ S)的初始水化过程进行了全面比较。使用 0.001 ns 和 3 ns 的截止时间将初始水合过程分为三个阶段。M ₃ -C ₃ S(010)的水化作用比β-C ₂的水化作用更明显S (100)，由羟基化度、径向分布函数、原子密度分布等支持。表面 Ca 原子的配位数可能是这种差异的根本原因。水泥表面与水分子的相互作用主要表现为固体OH键和Ca-水O键。观察到 Ca 原子的溶解，虽然非常少，但未观察到 Si 原子的溶解。