title: Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory.
abstract: The solvation behavior of task-specific ionic liquids (TSILs) containing a common, L-histidine derived imidazolium cation [C20H28N3O3](+) and different anions, bromide-[Br](-) and bis(trifluoromethylsulfonyl)amide-[NTF2](-), in water is examined, computationally. These amino acid functionalized ionic liquids (ILs) are taken into account because of their ability to react with rare earth metal salts. It has been noted that the TSIL with [Br](-) is more soluble than its counterpart TSIL with [NTF2](-), experimentally. In this theoretical work, the combined classical molecular dynamics (CMD) and density functional theory (DFT) calculations are performed to study the behavior of the bulk phase of these two TSILs in the vicinity of water (H2O) molecules with different concentrations. Initially, all the constructed systems are equilibrated using the CMD method. The final structures of the equilibrated systems are extracted for DFT calculations. Under CMD operation, the radial distribution function (RDF) plots and viscosity of TSILs are analyzed to understand the effect of water on TSILs. In the DFT regime, binding energy per H2O, charge transfer, charge density mapping, and electronic density of states (EDOS) analyses are done. The CMD results along with the DFT results are consolidated to support the hydrophilic and hydrophobic nature of the TSILs. Interestingly, we have found a strong correlation between the viscosity and the EDOS results that leads to an understanding of the hydration properties of the TSILs.
authors.affiliation: New Industry Creation Hatchery Center, Tohoku University , 6-6-4 Aoba, Aramaki, Sendai, 980-8579, Japan.|Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan.
authors.forename: Surya V J
authors.initials: SV
authors.lastname: Yuvaraj
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, SB RAS , Novosibirsk, 630090, Russia.|Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan.|Institute of Thermophysics, SB RAS , Novosibirsk, 630090, Russia.
authors.forename: Ravil K
authors.initials: RK
authors.lastname: Zhdanov
authors.affiliation: Institute for Materials Research, Tohoku University , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan.
authors.forename: Rodion V
authors.initials: RV
authors.lastname: Belosludov
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, SB RAS , Novosibirsk, 630090, Russia.|Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan.|Institute of Thermophysics, SB RAS , Novosibirsk, 630090, Russia.
authors.forename: Vladimir R
authors.initials: VR
authors.lastname: Belosludov
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, SB RAS , Novosibirsk, 630090, Russia.|Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan.|Institute of Thermophysics, SB RAS , Novosibirsk, 630090, Russia.
authors.forename: Oleg S
authors.initials: OS
authors.lastname: Subbotin
authors.affiliation: Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan.
authors.forename: Kiyoshi
authors.initials: K
authors.lastname: Kanie
authors.affiliation: Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan.
authors.forename: Kenji
authors.initials: K
authors.lastname: Funaki
authors.affiliation: Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan.
authors.forename: Atsushi
authors.initials: A
authors.lastname: Muramatsu
authors.affiliation: Institute of Multidisciplinary Research for Advanced Materials, Tohoku University , 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan.
authors.forename: Takashi
authors.initials: T
authors.lastname: Nakamura
authors.affiliation: New Industry Creation Hatchery Center, Tohoku University , 6-6-4 Aoba, Aramaki, Sendai, 980-8579, Japan.|Institute of Thermophysics, SB RAS , Novosibirsk, 630090, Russia.
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Kawazoe