Detailed surface characterization of highly fluorinated liquid alcohols: Experimental surface tensions, molecular simulations and soft-SAFT theory

Gonçalo M.C. Silva, José Justino, Pedro Morgado, Miguel Teixeira, Luís M.C. Pereira, Lourdes F. Vega, Eduardo J.M. Filipe

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8 Scopus citations

Abstract

New experimental data for the surface tension of 6 liquid 1H,1H-perfluoroalcohols (CF3(CF2)nCH2OH, n = 0, 1, 2, 3, 4, 5) was measured as a function of temperature between 260 K and 350 K. The new data fills an important gap in the available literature. The results are interpreted comparing with data from the literature for the equivalent hydrogenated alcohols. Atomistic molecular dynamics simulations were performed providing detailed structural information on the interfaces at the molecular level. The soft-SAFT-DGT equation is used to model the experimental results. In addition to surface tensions, a full characterization of the phase equilibria and bulk properties is performed with soft-SAFT, including second order derivative properties such as vaporization enthalpy, isothermal compressibility and thermal expansion coefficient. Excellent agreement was found between the theoretical predictions and the experimental results.

Original languageBritish English
Article number112294
JournalJournal of Molecular Liquids
Volume300
DOIs
StatePublished - 15 Feb 2020

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