Phase transitions of fluorotelomer alcohols at the water|alkane interface studied via molecular dynamics simulation

Abstract

Fluorosurfactants are long-lasting environmental pollutants that accumulate at interfaces ranging from aerosol droplet surfaces to cell membranes. Modeling of adsorption-based removal technologies for fluorosurfactants requires accurate simulation methods which can...

Quantifying the Hydrophobic Effect per CF2 Moiety from Adsorption of Fluorinated Alcohols at the Water/Oil Interface

“…To achieve the set goal, we collected tensiometric data for the three shortest watersoluble fluorotelomer alcohols of the type F(CF 2 ) n CH 2 OH, with n = 1, 2, 3, adsorbing on the water|hexane interface (see Table 1). The particular choice of alcohols as surfactants and hexane as the oil phase was based on the large amount of previous work done for similar systems, usually with longer oil-soluble homologues; this includes experimental [32][33][34][35][36][37][38], theoretical [25], and simulation studies [39]. Furthermore, we also investigated the temperature dependence of ∆µ CF 2 in the range 288.15-303.15 K. For the analysis of the tensiometric data, we used the sticky disk adsorption model [40,41] and the molecular thermodynamic model for K a of Ivanov et al [21,22,41], both of which were shown previously to work well for longer oil-soluble fluorotelomer alcohols [25].…”

“…To achieve the set goal, we collected tensiometric data for the three shortest water-soluble fluorotelomer alcohols of the type , with , adsorbing on the water|hexane interface (see Table 1 ). The particular choice of alcohols as surfactants and hexane as the oil phase was based on the large amount of previous work done for similar systems, usually with longer oil-soluble homologues; this includes experimental [ 32 , 33 , 34 , 35 , 36 , 37 , 38 ], theoretical [ 25 ], and simulation studies [ 39 ]. Furthermore, we also investigated the temperature dependence of in the range 288.15–303.15 K.…”