TY - JOUR
T1 - Detailed surface characterization of highly fluorinated liquid alcohols
T2 - Experimental surface tensions, molecular simulations and soft-SAFT theory
AU - Silva, Gonçalo M.C.
AU - Justino, José
AU - Morgado, Pedro
AU - Teixeira, Miguel
AU - Pereira, Luís M.C.
AU - Vega, Lourdes F.
AU - Filipe, Eduardo J.M.
N1 - Funding Information:
Centro de Química Estrutural is funded by Fundação para a Ciência e a Tecnologia – project UID/QUI/00100/2019 . GS acknowledges funding from FCT , grant No. SFRH/BD/123565/2016 . Partial financial support for this work has been provided by ADNOC Gas Processing and its stakeholders Shell, Total and Partex, through the Gas Research Center (project GRC18-003 ), for a research stay of J. Justino at Khalifa University of Science and Technology and by Khalifa University of Science and Technology under project RC2-2019-007 .
Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2020/2/15
Y1 - 2020/2/15
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/85077471280
U2 - 10.1016/j.molliq.2019.112294
DO - 10.1016/j.molliq.2019.112294
M3 - Article
AN - SCOPUS:85077471280
SN - 0167-7322
VL - 300
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
M1 - 112294
ER -