TY - JOUR
T1 - Systematic study of the influence of the molecular structure of fluorinated ionic liquids on the solubilization of atmospheric gases using a soft-SAFT based approach
AU - Ferreira, Margarida L.
AU - Llovell, Fèlix
AU - Vega, Lourdes F.
AU - Pereiro, Ana B.
AU - Araújo, João M. M.
N1 - FCT/ MCTES (Portugal) through grant SFRH/BD/130965/2017 (M. L. Ferreira) and Investigador FCT 2014 ( IF/00190/2014 to A. B. Pereiro and IF/00210/2014 to J. M. M. Araújo), and projects PTDC/EQU-EQU/29737/2017, PTDC/QEQ-FTT/3289/2014 and IF/00210/2014/CP1244/CT0003.
This work was also supported by the Associate Laboratory for Green Chemistry – LAQV, which is financed by national funds from FCT / MCTES ( UID/QUI/50006/2019 ).
Additional financial support has been provided by Khalifa University of Science and Technology through projects RCII-2018-24 (CeCaS Center) and RCII-2019-007 (RICH Center), as well as projects 2018-LC-01 and 2019-URL-IR1rQ-011 from Obra Social “La Caixa” .
PY - 2019/11/15
Y1 - 2019/11/15
N2 - This work focuses on the design and development of fluorinated ionic liquids (FILs) as alternatives to perfluorocarbons (PFCs), widely used in industrial applications. A combined theoretical-experimental approach has been used to characterize ionic liquids (ILs), considering their thermodynamic behaviour in the presence of atmospheric gases (oxygen (O2), nitrogen (N2) and carbon dioxide (CO2)). The selected ILs are based on perfluorobutanesulfonate ([C4F9SO3]−), perfluoropentanoate ([C4F9CO2]−), trifluoromethanesulfonate ([CF3SO3]−) and trifluoroacetate ([CF3CO2]−) anions, combined with imidazolium ([CnC1Im]+, n = 2 and 4) and pyridinium ([C2C1py]+) cations. The soft-SAFT (Statistical Associating Fluid Theory) molecular-based equation of state has been used to determine the solubility behaviour of atmospheric gases in the ILs. Models for three FILs not yet parametrized, [C2C1py][C4F9SO3], [C2C1Im][C4F9CO2] and [C2C1py][C4F9CO2], have been built from transferable molecular models. The solubility of O2, N2 and CO2 in the ILs has been determined, in excellent agreement with experimental data, indicating the robustness of the soft-SAFT approach. The highest solubilities have been obtained for the FILs based on the perfluorobutanesulfonate anion ([C4F9SO3]−) combined with 1-ethyl-3-methylpyridinium cation ([C2C1py]+) and 1-butyl-3-methylimidazolium cation ([C4C1Im]+). This approach grants to evolve highly predictive IL models inherently, regarding the process of parametrization from the molecular structure, which allows to describe the behaviour of these complex systems in a faster and more robust way.
AB - This work focuses on the design and development of fluorinated ionic liquids (FILs) as alternatives to perfluorocarbons (PFCs), widely used in industrial applications. A combined theoretical-experimental approach has been used to characterize ionic liquids (ILs), considering their thermodynamic behaviour in the presence of atmospheric gases (oxygen (O2), nitrogen (N2) and carbon dioxide (CO2)). The selected ILs are based on perfluorobutanesulfonate ([C4F9SO3]−), perfluoropentanoate ([C4F9CO2]−), trifluoromethanesulfonate ([CF3SO3]−) and trifluoroacetate ([CF3CO2]−) anions, combined with imidazolium ([CnC1Im]+, n = 2 and 4) and pyridinium ([C2C1py]+) cations. The soft-SAFT (Statistical Associating Fluid Theory) molecular-based equation of state has been used to determine the solubility behaviour of atmospheric gases in the ILs. Models for three FILs not yet parametrized, [C2C1py][C4F9SO3], [C2C1Im][C4F9CO2] and [C2C1py][C4F9CO2], have been built from transferable molecular models. The solubility of O2, N2 and CO2 in the ILs has been determined, in excellent agreement with experimental data, indicating the robustness of the soft-SAFT approach. The highest solubilities have been obtained for the FILs based on the perfluorobutanesulfonate anion ([C4F9SO3]−) combined with 1-ethyl-3-methylpyridinium cation ([C2C1py]+) and 1-butyl-3-methylimidazolium cation ([C4C1Im]+). This approach grants to evolve highly predictive IL models inherently, regarding the process of parametrization from the molecular structure, which allows to describe the behaviour of these complex systems in a faster and more robust way.
KW - Atmospheric gases
KW - Fluorinated ionic liquids
KW - Soft-SAFT
KW - Solubility
UR - http://www.scopus.com/inward/record.url?scp=85071776891&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2019.111645
DO - 10.1016/j.molliq.2019.111645
M3 - Article
AN - SCOPUS:85071776891
SN - 0167-7322
VL - 294
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
M1 - 111645
ER -