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

Hiroshi Sakuma, Taku Tsuchiya, Katsuyuki Kawamura, Kenshiro Otsuki

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)861-871
Number of pages11
JournalMolecular Simulation
Issue number13-15
Publication statusPublished - Nov 15 2004


  • Anisotropy
  • Solid-liquid interfaces
  • Surface diffusion
  • Water

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics


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