Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 8, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4961408
Keywords
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Funding
- NPRP Grant from Qatar National Research Fund (Qatar Foundation) [8-1648-2-688]
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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) over bar4} 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. Published by AIP Publishing.
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