Self-diffusion of water molecules confined between quartz surfaces at elevated temperatures by molecular dynamics simulations

Satoru Ishikawa, Hiroshi Sakuma, Noriyoshi Tsuchiya

研究成果: Letter査読

7 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)297-302
ページ数6
ジャーナルJournal of Mineralogical and Petrological Sciences
111
4
DOI
出版ステータスPublished - 2016

ASJC Scopus subject areas

  • 地球物理学
  • 地質学

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