Anisotropic parallel self-diffusion coefficients near the calcite surface

A molecular dynamics study

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Applying classical molecular dynamics simulations, we calculate the parallel self-diffusion coefficients of different fluids (methane, nitrogen, and carbon dioxide) confined between two { 10 1 4 } calcite crystal planes. We have observed that the molecules close to the calcite surface diffuse differently in distinct directions. This anisotropic behavior of the self-diffusion coefficient is investigated for different temperatures and pore sizes. The ion arrangement in the calcite crystal and the strong interactions between the fluid particles and the calcite surface may explain the anisotropy in this transport property.

Original languageEnglish
Article number084702
JournalJournal of Chemical Physics
Volume145
Issue number8
DOIs
Publication statusPublished - 28 Aug 2016

Fingerprint

Calcium Carbonate
calcite
Molecular dynamics
diffusion coefficient
molecular dynamics
Nitrogen Dioxide
Crystals
nitrogen dioxide
Fluids
fluids
Methane
dioxides
Carbon Dioxide
Transport properties
Pore size
crystals
carbon dioxide
Anisotropy
methane
transport properties

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Anisotropic parallel self-diffusion coefficients near the calcite surface : A molecular dynamics study. / Franco, Luís F M; Castier, Marcelo; Economou, Ioannis.

In: Journal of Chemical Physics, Vol. 145, No. 8, 084702, 28.08.2016.

Research output: Contribution to journalArticle

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