The present work is devoted to a deep analysis of the hydrated surface properties of Calcium-Silicate-Hydrate (CSH) by means of molecular dynamics simulations and reactive force fields (REAXFF). The radial distribution function shows that the relative coordinates among atoms inside films structure is the same as the bulk one. Moreover, the (001) surface free energy of CSH is found in the range of 698 erg/cm²to 740 erg/cm². The smallest and biggest averaged contact angle between equilibrated water nanodroplet and CSH surface is 23.62° and 29.29°, respectively, which reveals the hydrophilic behavior of the (001) surface. The work of adhesion between water-nanodroplet and CSH surface is 136.47 × 10⁻³ J/m². The spreading area of nanodroplet onto CSH surface is a defect circle and the distance between most of relaxed water molecules and CSH surface is within 3.2 Å.

目前的工作致力于通过分子动力学模拟和反应力场 (REAXFF) 深入分析水合硅酸钙 (CSH) 的水合表面性质。径向分布函数表明薄膜结构内原子间的相对坐标与体原子相对坐标相同。此外，发现CSH的(001)表面自由能在698 erg/cm ²至740 erg/cm ²的范围内。平衡后的水纳米滴与CSH表面的最小和最大平均接触角分别为23.62°和29.29°，这揭示了（001）表面的亲水行为。水-纳米滴与CSH表面的粘附功为136.47 × 10 ^-3  J/m ². 纳米液滴在 CSH 表面的扩散区域是一个缺陷圆，大部分松弛的水分子与 CSH 表面的距离在 3.2 Å 以内。