水合物
硅酸盐
霜冻(温度)
材料科学
水合硅酸钙
化学工程
硅酸钙
冰点
冰晶
分子动力学
分子
氢键
离子键合
水泥
化学物理
矿物学
化学
离子
热力学
复合材料
有机化学
气象学
计算化学
物理
工程类
作者
Te Liang,Yuanming Lai,Dongshuai Hou,Qingrui Yang,Yi Yang,Ruiqiang Bai,Jing Zhang,Jing Jiang
标识
DOI:10.1016/j.cemconres.2022.106722
摘要
Cement-based materials in cold regions usually suffer deicer-frost deterioration. To better understand the frozen behavior of the calcium silicate hydrate (C-S-H), molecular dynamics is utilized to investigate the freezing processes of gel surface NaCl solution. The presence of C-S-H substrate significantly reduces the freezing temperature of water molecules ultra-confined on the C-S-H surface, which is 17 K lower than that of bulk water. While majority of random distributed water molecules crystalize to hexagonal ice (Ih) structure, molecules within 0.6 nm of C-S-H substrate cannot form ordered ice crystal at 225 K. The non-icing water layer and lower freezing point are mainly due to oxygen atoms on the silicate chains that provide strong hydrogen bonds with neighboring water and restrict the water orientation. Ionic clusters formed in unfrozen solution are important influence factor for water freezing. Hopefully, this work can provide molecular insights of cement-based materials design in cold regions.
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