Molecular dynamics simulations were applied to characterize the dissolution of subcritical water (Sub-CW) in polycyclic aromatic hydrocarbons (PAHs). The phase equilibria of Sub-CW/PAHs are characterized by the dissolution of Sub-CW in PAHs.

The solubility of Sub-CW increases with temperature but is relatively insensitive to pressure changes. Furthermore, an increase in PAH scale leads to a decrease in Sub-CW solubility. The PAH-rich phase can be divided into an interface region and a bulk region, and the water concentrations in the two regions differ greatly. The Hansen solubility parameters of PAHs and Sub-CW exhibit opposite distributions, hindering the mutual solubility between the two. The dissolution of Sub-CW is promoted by the destruction of intermolecular hydrogen bonds of water at increasing temperature, but is ultimately inhibited by the difference in dispersion properties between PAHs and Sub-CW. According to the Gibbs solvation free energy, the electrostatic interaction between PAHs and Sub-CW favors the dissolution of Sub-CW. Meanwhile, the van der Waals interaction shows different effects.

应用分子动力学模拟来表征亚临界水 (Sub-CW) 在多环芳烃 (PAH) 中的溶解情况。Sub-CW/PAHs 的相平衡以 Sub-CW 在 PAHs 中的溶解为特征。

Sub-CW 的溶解度随温度升高而增加，但对压力变化相对不敏感。此外，PAH 规模的增加导致 Sub-CW 溶解度的降低。PAH富集相可分为界面区和本体区，两个区域的水浓度差异很大。PAHs和Sub-CW的汉森溶解度参数呈现相反的分布，阻碍了两者之间的互溶。高温下水分子间氢键的破坏促进了 Sub-CW 的溶解，但最终受到 PAHs 和 Sub-CW 分散特性差异的抑制。根据 Gibbs 溶剂化自由能，PAHs 和 Sub-CW 之间的静电相互作用有利于 Sub-CW 的溶解。同时，