Molecular dynamics (MD) simulations were performed to investigate the self-diffusion coefficients and density profiles of water confined between quartz (1010) surfaces at 298-573 K. The self-diffusion coefficient of water near the surface was lower than that of water far from the surface. The density profiles of H2O molecules showed several layered structures near the surface. In the thickness of 4.8 nm of H2O at 298 K, the thickness of layered structure was estimate to be 1.0 nm, and the self-diffusion coefficient was reduced in 1.0 nm distance from the surface. At 573 K, the thickness of reducing area could be larger than the thickness of layered structure of 1.5 nm. Even in higher temperature conditions such as 573 K, the self-diffusion coefficient of water near the surface was reduced.
|Number of pages||6|
|Journal||Journal of Mineralogical and Petrological Sciences|
|Publication status||Published - 2016|
- Interfacial water
- Molecular dynamics
- Self-diffusion coefficient
ASJC Scopus subject areas