Abstract
We performed molecular dynamics (MD) simulations to study structure, stability, and dynamics of the water adsorption layer on muscovite mica at several temperatures (from 298 K to 673 K) and pressures (0.1 MPa, 10 MPa, and 50 MPa). We studied the structure of the adsorption layers with three characteristic peaks of density and orientation of H2O molecules in one-dimensional and two-dimensional profiles. The results show that the water adsorption layers become less structured and more mobile as the temperature increases. We also found the first and the second layers are less diffusive than the third one, and the difference of diffusivity gets unclear as the temperature increases. Finally, we discuss implications to hydration forces and wettability, which are significant interfacial properties of the multiphase fluids system such as water/gas/mineral systems, from the viewpoint of water adsorption film with nanometer thickness.
Highlights
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The temperature change is considered to affect the properties of water adsorption layer on the mineral surface [32,33], no quantitative investigation on its structure and dynamics has been conducted under high temperature conditions such as 673 K
Our analysis suggests that the third layer is almost the same as the bulk region from the viewpoint of the hydrogen bonding as well as the orientation of H2 O molecules. These results clearly suggest that the destructuralization of the water adsorption layer is affected by the decrease in the number of hydrogen bonding
Summary
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. In subsurface porous media with high specific surface area, water–mineral interfacial property is a key factor for mass transport (e.g., [1,2,3]) Better understanding of this is beneficial for revealing mechanisms of natural phenomena and for improving the effectiveness of subsurface engineering processes such as CO2 geological storage (CGS), geothermal energy production, and oil/gas recovery. The temperature change is considered to affect the properties of water adsorption layer on the mineral surface [32,33], no quantitative investigation on its structure and dynamics has been conducted under high temperature conditions such as 673 K.
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