Response to “Comment on ‘Can existing models qualitatively describe the mixing behavior of acetone-water mixtures?’”

摘要

In their comment~1 Kang, Perera, and Smith raise doubts about the conclusion of our recent study~2 that the KBFF model of acetone and SPC/E water does not mix with each other below the acetone mole fraction of about 0.28. Their criticism is based on two major arguments. First, they question the validity, or, at least, the applicability of the method we used to detect immiscibility (more precisely, the method we used to determine the second derivative of the excess free energy of mixing, see Eq. 7 of Ref. 3 and Eq. 11 of Ref. 2, a thermodynamic quantity that is indicative of immiscibility). Second, they question the validity of our results by claiming that we obtained positive energy of mixing values in the acetone mole fraction range of 0–0.26, while both Weerasinghe and Smith~3 and Perera and Sokoli~4 obtained previously negative values for this quantity.