Large self-diffusion of water on brucite surface by ab initio potential energy surface and molecular dynamics simulations

Hiroshi Sakuma, Taku Tsuchiya, Katsuyuki Kawamura, Kenshiro Otsuki

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

Mobility of water at the (0001) surfaces of brucite has been studied using a molecular dynamics method. Ab initio model potential for the water-brucite interaction has been obtained by fitting the parameters to ab initio electronic structure data, calculated by means of the first-principles method based on density functional theory. Using this ab initio model potential, molecular dynamics simulations of a water thin film with the thickness of ≈1.25 nm embedded between the brucite surfaces have been performed at the ambient conditions. Compared with water molecules in the far position from the surfaces, self-diffusion coefficients of water molecules in the vicinity of the surfaces increase by a factor of 1.45 and the reorientation times decrease by a factor of 0.77. This rapid mobility of water on brucite surface results from the weak interaction between water and brucite, and hydroxyl groups of the surface may play a significant role on weakening the water-surface interaction.

Original languageEnglish
JournalSurface Science
Volume536
Issue number1-3
DOIs
Publication statusPublished - Jun 20 2003
Externally publishedYes

Fingerprint

Magnesium Hydroxide
brucite
Potential energy surfaces
Molecular dynamics
potential energy
molecular dynamics
Water
Computer simulation
water
simulation
Molecules
Hydroxyl Radical
surface reactions
retraining
Electronic structure
Density functional theory
molecules
diffusion coefficient
density functional theory
electronic structure

Keywords

  • Molecular dynamics
  • Solid-liquid interfaces
  • Surface diffusion
  • Water

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Large self-diffusion of water on brucite surface by ab initio potential energy surface and molecular dynamics simulations. / Sakuma, Hiroshi; Tsuchiya, Taku; Kawamura, Katsuyuki; Otsuki, Kenshiro.

In: Surface Science, Vol. 536, No. 1-3, 20.06.2003.

Research output: Contribution to journalArticle

Sakuma, Hiroshi ; Tsuchiya, Taku ; Kawamura, Katsuyuki ; Otsuki, Kenshiro. / Large self-diffusion of water on brucite surface by ab initio potential energy surface and molecular dynamics simulations. In: Surface Science. 2003 ; Vol. 536, No. 1-3.
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