Supplementary Information

We have added three new tables in the Supplementary Information section. Supplementary Table 1 for detailed simulation set-ups in all VLE simulations. Furthermore, Supplementary Table 2 presents the computed 𝑇b and 𝛥vap 𝐻 data from VLE simulations on TIP4P-Ew water using different cutoff values (1.4 nm and 2.3 nm). Lastly, Supplementary Table 3 lists the VLE simulation results for the pseudo-pure fluid in ethanol/isooctane.在补充信息部分，我们新增了三张表格。补充表格1详细展示了所有均相液-液平衡（VLE）模拟的设置。此外，补充表格2展示了采用不同的截止值（1.4纳米和2.3纳米）对TIP4P-Ew水进行均相液-液平衡模拟所计算得到的沸点（𝑇b）和蒸发焓变（𝛥vap 𝐻）数据。最后，补充表格3列出了乙醇/异辛烷伪纯流体的均相液-液平衡模拟结果。