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 journalArticle

13 Citations (Scopus)

Abstract

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
Volume30
Issue number13-15
DOIs
Publication statusPublished - Nov 15 2004
Externally publishedYes

Fingerprint

Magnesium Hydroxide
brucite
Talc
talc
Sodium chloride
Molecular Dynamics
Molecular dynamics
Molecules
molecular dynamics
Water
water
molecules
Self-diffusion
Density Profile
Diffusion Coefficient
diffusion coefficient
Mineral Waters
profiles
Electronic states
Dynamic Properties

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Local behavior of water molecules on brucite, talc, and halite surfaces : A molecular dynamics study. / Sakuma, Hiroshi; Tsuchiya, Taku; Kawamura, Katsuyuki; Otsuki, Kenshiro.

In: Molecular Simulation, Vol. 30, No. 13-15, 15.11.2004, p. 861-871.

Research output: Contribution to journalArticle

Sakuma, Hiroshi ; Tsuchiya, Taku ; Kawamura, Katsuyuki ; Otsuki, Kenshiro. / Local behavior of water molecules on brucite, talc, and halite surfaces : A molecular dynamics study. In: Molecular Simulation. 2004 ; Vol. 30, No. 13-15. pp. 861-871.
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