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- W3200388211 endingPage "117115" @default.
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- W3200388211 abstract "Capillary phase separation (CPS) of two partially mixed Lennard-Jones (LJ) liquids in cylindrical nanopores was investigated by molecular dynamics (MD) simulations. The purpose of MD is not to reproduce reality, but to represent an ideal system that incorporates the effect of nanopores to compare it with a proposed thermodynamic equation. CPS is observed in the extraction equilibrium state, where extraction can no longer occur, and the solutes that are strongly bound to the nanopores cannot be extracted even if the solute concentration in the solvent is lower than the saturation solubility. At higher solute concentrations, the pores are filled with the solute. At lower solute concentrations, the solute was only adsorbed onto the pore wall surfaces. The CPS concentrations in various pore diameters obtained by MD were successfully predicted by the thermodynamic equation that considers interfacial tension between solvent and solute and potential from pore wall, without any adjustable parameters." @default.
- W3200388211 created "2021-09-27" @default.
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- W3200388211 date "2022-02-01" @default.
- W3200388211 modified "2023-09-25" @default.
- W3200388211 title "Thermodynamic model of extraction equilibrium in cylindrical nanopores validated with molecular dynamics simulation" @default.
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- W3200388211 doi "https://doi.org/10.1016/j.ces.2021.117115" @default.
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