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 language | English |
|---|---|
| Pages (from-to) | 861-871 |
| Number of pages | 11 |
| Journal | Molecular Simulation |
| Volume | 30 |
| Issue number | 13-15 |
| DOIs | |
| Publication status | Published - Nov 15 2004 |
| Externally published | Yes |
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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 journal › Article
}
TY - JOUR
T1 - Local behavior of water molecules on brucite, talc, and halite surfaces
T2 - A molecular dynamics study
AU - Sakuma, Hiroshi
AU - Tsuchiya, Taku
AU - Kawamura, Katsuyuki
AU - Otsuki, Kenshiro
PY - 2004/11/15
Y1 - 2004/11/15
N2 - 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.
AB - 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.
KW - Anisotropy
KW - Solid-liquid interfaces
KW - Surface diffusion
KW - Water
UR - http://www.scopus.com/inward/record.url?scp=11144329563&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=11144329563&partnerID=8YFLogxK
U2 - 10.1080/08927020412331299350
DO - 10.1080/08927020412331299350
M3 - Article
AN - SCOPUS:11144329563
VL - 30
SP - 861
EP - 871
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 13-15
ER -