Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 366, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2022.120290
Keywords
Viscosity; Slip length; Nanopores; Clay; Pentane; Molecular dynamics
Funding
- Russian Science Foundation [17-79-20391]
- program of fundamental research of NRU HSE
- Ministry of Science and Higher Education of the Russian Federation [075-01056-22- 00]
- industrial chair Storage and Disposal of Radioactive Waste at the IMT-Atlantique - ANDRA
- Orano
- EDF
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The shear flow of n-pentane in slit nanopores between clay surfaces was investigated using molecular dynamics simulations. The results showed that the viscosity-density relations and slip lengths of n-pentane at different pore widths were influenced by the hydrophobic or hydrophilic nature of the clay surfaces. The orientation analysis revealed that the details of the fluid-wall interaction affected the liquid structure in the nanopores.
Shear flow of n-pentane in slit nanopores between clay surfaces is investigated by molecular dynamics simulations. Pyrophyllite and hydrated Na-montmorillonite are considered as representative examples of hydrophobic and hydrophilic clay surfaces, respectively. The viscosity-density relations and slip lengths are calculated for both pentane-clay interfaces for different pore widths. The results show that the viscosity-density dependencies for n-pentane are not changed by the confinement in pores with sizes from 3 to 7 nm, compared to the bulk liquid. At the pyrophyllite-pentane interface the slip length is 0.29 nm on average for all studied densities and pore sizes. However, the slip length is negligible at the montmorillonite-pentane interface, likely due to the microscopic roughness of the interface between pentane and the adsorbed water layer. The orientation analysis shows some preference for pentane mole-cules ordering parallel to the wall surfaces, which is stronger in pyrophyllite pores compared to the montmorillonite, suggesting an influence of the details of fluid-wall interaction on the liquid structure in nanopores.(c) 2022 Published by Elsevier B.V.
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