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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
