Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 93-100 |
| Number of pages | 8 |
| Journal | Fluid Phase Equilibria |
| Volume | 414 |
| DOIs | |
| Publication status | Published - Apr 25 2016 |
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Keywords
- Activity coefficient
- COSMO-RS
- Excess enthalpy
- Hydrogen bonding
- Water activity
ASJC Scopus subject areas
- Chemical Engineering(all)
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Interactions of pyridinium, pyrrolidinium or piperidinium based ionic liquids with water : Measurements and COSMO-RS modelling. / Khan, Imran; Taha, Mohamed; Pinho, Simão P.; Coutinho, João A.P.
In: Fluid Phase Equilibria, Vol. 414, 25.04.2016, p. 93-100.Research output: Contribution to journal › Article
}
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.
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
VL - 414
SP - 93
EP - 100
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
ER -