雪硅钙石
分子动力学
材料科学
能量学
化学物理
硅酸盐
扩散
水的性质
曲面(拓扑)
矿物学
水泥
化学
热力学
计算化学
复合材料
物理
有机化学
几何学
数学
作者
Andrey G. Kalinichev,Jianwei Wang,R. James Kirkpatrick
标识
DOI:10.1016/j.cemconres.2006.07.004
摘要
This paper reviews molecular modeling studies of water structure in nano-confinement and at fluid–solid interfaces and presents new molecular dynamics (MD) modeling results for water on the surface of tobermorite. MD modeling provides detailed information about the structure, dynamics and energetics of water at solid surfaces and in confinement that can add significant additional molecular scale insight to experimental results. For the tobermorite (001) surface the results show strong structuring of water in the channels between the drietkette silicate chains and above the surface due to the development of an integrated H-bond network involving the water and the surface sites. Calculated diffusion coefficients for the surface-associated water are in good agreement with published experimental results.
科研通智能强力驱动
Strongly Powered by AbleSci AI