A molecular dynamics investigation into the adsorption behavior inside 001 kaolinite and 1014 calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water
B Fazelabdolabadi and A Alizadeh-Mojarad, APPLIED NANOSCIENCE, 7, 155-165 (2017).
A set of molecular dynamics simulations was conducted, as the first comparative study of the adsorption behavior of liquid hydrocarbon/acid gases/water molecules over 10 (1) over bar4 calcite surface and 001 octahedral kaolinite surface in nano-confined slit. According to atomic z-density profiles, hydrocarbon molecules have higher tendency towards the 10 (1) over bar4 calcite surface than the 001 octahedral kaolinite surface. In addition, water molecules form stronger adsorption layer over calcite surface than kaolinite. In contrast, acid gas molecules have higher tendency towards kaolinite surface than calcite. This behavior was spotted within nanometer-sized slit pores. The results also point to reduction in self-diffusion coefficient of molecules with strong adsorption over mineral surfaces in nano-confined environment.
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