TY - JOUR
T1 - Theoretical evaluation on solubility of synthesized task specific ionic liquids in water
AU - Yuvaraj, Surya V.J.
AU - Subbotin, Oleg S.
AU - Belosludov, Rodion V.
AU - Belosludov, Vladimir R.
AU - Kanie, Kiyoshi
AU - Funaki, Kenji
AU - Muramatsu, Atsushi
AU - Nakamura, Takashi
AU - Mizuseki, Hiroshi
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
This project is supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan for “High Efficiency Rare Elements Extraction Technology Area, Tohoku Innovative Materials Technology Initiatives for Reconstruction”. All the authors would like to express their sincere thanks to the crew of Centre for Computational Materials Science of the Institute for Materials Research, Tohoku University for their continuous support and help in using the SR16000 supercomputing facilities. One of the authors (YK) thanks the Russian Megagrant Project (No. 14.B25.31.0030 ) “New energy technologies and energy carriers” for financial support.
Publisher Copyright:
©2014 Elsevier B.V. All rights reserved.
PY - 2014/12
Y1 - 2014/12
N2 - Task specific ionic liquids (TSILs) are synthesized and utilized for extraction of different metal atoms from their complexes. Since physico-chemical properties of ionic liquids (ILs) are modified by water (H2O) molecules, less hydrophilic ILs are suitable for the liquid-liquid metal extraction process. Recently, we have synthesized amino acid functionalized imidazolium based TSILs for extraction of rare earth metals. The synthesized ILs have a common functionalized cation [C20H28N3O3]+ and different anions namely, bromide-[Br]- and bis(trifluoromethylsulfonyl)imide-[NTF2]-. In this study, various first principles (Hatree-Fock and density functional theory) and molecular mechanics calculations are done to understand intermolecular interactions between H2O and the synthesized TSILs. The results of gas phase cluster calculations project the difference in solubility of these two TSILs in H2O.
AB - Task specific ionic liquids (TSILs) are synthesized and utilized for extraction of different metal atoms from their complexes. Since physico-chemical properties of ionic liquids (ILs) are modified by water (H2O) molecules, less hydrophilic ILs are suitable for the liquid-liquid metal extraction process. Recently, we have synthesized amino acid functionalized imidazolium based TSILs for extraction of rare earth metals. The synthesized ILs have a common functionalized cation [C20H28N3O3]+ and different anions namely, bromide-[Br]- and bis(trifluoromethylsulfonyl)imide-[NTF2]-. In this study, various first principles (Hatree-Fock and density functional theory) and molecular mechanics calculations are done to understand intermolecular interactions between H2O and the synthesized TSILs. The results of gas phase cluster calculations project the difference in solubility of these two TSILs in H2O.
KW - Anions
KW - First principles method
KW - Molecular mechanics
KW - Quantum chemistry
KW - Solubility
KW - Task specific ionic liquids
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U2 - 10.1016/j.molliq.2014.10.028
DO - 10.1016/j.molliq.2014.10.028
M3 - Article
AN - SCOPUS:84918797902
SN - 0167-7322
VL - 200
SP - 232
EP - 237
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
IS - PB
ER -