TY - JOUR
T1 - Interactions of pyridinium, pyrrolidinium or piperidinium based ionic liquids with water
T2 - Measurements and COSMO-RS modelling
AU - Khan, Imran
AU - Taha, Mohamed
AU - Pinho, Simão P.
AU - Coutinho, João A.P.
N1 - Funding Information:
This work is being developed in the scope of the projects CICECO-Aveiro Institute of Materials (Ref. FCT UID /CTM /50011/2013), financed by national funds through the FCT/MEC and when applicable co-financed by FEDER under the PT2020 Partnership Agreement, and LSRE/LCM (Ref. FCT UID/EQU/50020/2013). Imran Khan and Mohamed Taha acknowledge Fundação para a Ciȇncia e Tecnologia for the postdoctoral grants SFRH/BPD/76850/2011 and SFRH/BPD/78441/2011 , respectively. The authors I. Khan also acknowledges for financial support from FCT for the project EXPL/QEQ-PRS/0224/2013.
Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2016/4/25
Y1 - 2016/4/25
N2 - Looking for a better knowledge concerning water and ionic liquids (ILs) interactions, a systematic study of the activity coefficients of water in pyridinium, pyrrolidinium and piperidinium-based ILs at 298.2 K is here presented based on water activity measurements. Additionally, the study of the structural effects of the pyridinium-based cation is also pursued. The results show that non-aromatic ILs are interacting more with water than aromatic ones, and among the ortho, meta and para isomers of 1-butyl-methylpyridinium chloride, the ortho position confers a more hydrophilic character to that specific IL. The physical-chemistry of the solutions was interpreted based on dissociation constants, natural bond orbitals and excess enthalpies providing a sound basis for the interpretation of the experimental observations. These results show that hydrogen bonding controls the behavior of these systems, being the anion-water one of the most relevant interactions, but modulated by the anion-cation interactions.
AB - Looking for a better knowledge concerning water and ionic liquids (ILs) interactions, a systematic study of the activity coefficients of water in pyridinium, pyrrolidinium and piperidinium-based ILs at 298.2 K is here presented based on water activity measurements. Additionally, the study of the structural effects of the pyridinium-based cation is also pursued. The results show that non-aromatic ILs are interacting more with water than aromatic ones, and among the ortho, meta and para isomers of 1-butyl-methylpyridinium chloride, the ortho position confers a more hydrophilic character to that specific IL. The physical-chemistry of the solutions was interpreted based on dissociation constants, natural bond orbitals and excess enthalpies providing a sound basis for the interpretation of the experimental observations. These results show that hydrogen bonding controls the behavior of these systems, being the anion-water one of the most relevant interactions, but modulated by the anion-cation interactions.
KW - Activity coefficient
KW - COSMO-RS
KW - Excess enthalpy
KW - Hydrogen bonding
KW - Water activity
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U2 - 10.1016/j.fluid.2016.01.014
DO - 10.1016/j.fluid.2016.01.014
M3 - Article
AN - SCOPUS:84955262948
VL - 414
SP - 93
EP - 100
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
ER -