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.

通过分子动力学 (MD) 模拟研究了圆柱形纳米孔中两种部分混合的 Lennard-Jones (LJ) 液体的毛细管相分离 (CPS)。MD 的目的不是再现现实，而是代表一个理想的系统，该系统结合了纳米孔的作用，将其与提出的热力学方程进行比较。在萃取平衡状态下观察到 CPS，此时萃取不再发生，即使溶剂中的溶质浓度低于饱和溶解度，也无法萃取与纳米孔强结合的溶质。在较高的溶质浓度下，孔中充满了溶质。在较低的溶质浓度下，溶质仅吸附在孔壁表面上。