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.