Papers

Nov 15, 2004

Local behavior of water molecules on brucite, talc, and halite surfaces: A molecular dynamics study

Molecular Simulation
  • Hiroshi Sakuma
  • ,
  • Taku Tsuchiya
  • ,
  • Katsuyuki Kawamura
  • ,
  • Kenshiro Otsuki

Volume
30
Number
13-15
First page
861
Last page
871
Language
English
Publishing type
Research paper (international conference proceedings)
DOI
10.1080/08927020412331299350

The structural and dynamic properties of water between brucite (0001), talc (001), and halite (100) surfaces have been calculated by classical molecular dynamics (MD) simulations at ambient conditions. The interaction potential models between water and the minerals have been developed by the energy curves obtained from the ab initio electronic state calculations. Orientational anisotropy of water molecules is almost limited in the vicinity of all the surfaces. The significant different properties of water between the surfaces are observed in the density profiles and self-diffusion coefficients. The density profile of water between talc surfaces is flat and the density is equivalent to the bulk one, while those of water between brucite and halite surfaces strongly oscillate with the distance from the surfaces. The self-diffusion coefficients parallel to the surfaces are enhanced in the vicinity of brucite and talc surfaces, and reduced on halite surface compared with that in bulk.

Link information
DOI
https://doi.org/10.1080/08927020412331299350
ID information
  • DOI : 10.1080/08927020412331299350
  • ISSN : 0892-7022
  • SCOPUS ID : 11144329563

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