Simultaneous correlation of infinite dilution activity coefficient, vapor–liquid, and liquid–liquid equilibrium data with F-SAC

Mutual solubilities of hydrocarbon–water systems with F-SAC

“…The Â(m, n, T) temperature correction for the electrostatic term was inspired by the usual isobaric expansion of liquids [19], as previously suggested in the derivation of the SCMR mixing rule [31]. In the present work, a similar correction is now suggested for the hydrogen bond energy.…”

“…In the present work, the F-SAC parameters tables of previous works [29,30,19] were revised and extended in order to better correlate the mutual solubility of mixtures containing hydrocarbons and water. The parameter optimization methodology is the same described in the previous F-SAC works, detailed below.…”

“…where Â(m, n, T) is an empirical temperature (T) function, introduced in a previous work [19]; ˛ is the constant for the misfit energy; and E HB ( m , n ) accounts for hydrogen bond formation. More details can be found in the original F-SAC papers [29,30,19].…”

“…where T • is a reference temperature, here taken as 323.15 K [19], and E HB • is the HB formation energy when T = T • . The pairwise parameter ˇH B m,n should be adjusted with temperature dependent experimental data for each HB acceptor-donor pair.…”

“…This model was first formulated for non-hydrogen bonding mixtures [29] and then extended for mixtures where hydrogen bonds (HB) can form [30]. In Possani et al [19], the model was extended and modified in order to simultaneously represent IDAC, VLE, and LLE data for a small set of non hydrogen bonding mixtures, with very good results. In the present work the F-SAC model is again extended to simultaneously represent IDAC and LLE data for hydrogen bonding systems.…”