Solvation Mechanism of Task-Specific Ionic Liquids in Water: A Combined Investigation Using Classical Molecular Dynamics and Density Functional Theory

• Published in: The journal of physical chemistry. B Vol. 119; no. 40; pp. 12894 - 12904
• Main Authors: Yuvaraj, Surya V. J, Zhdanov, Ravil K, Belosludov, Rodion V, Belosludov, Vladimir R, Subbotin, Oleg S, Kanie, Kiyoshi, Funaki, Kenji, Muramatsu, Atsushi, Nakamura, Takashi, Kawazoe, Yoshiyuki
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 08.10.2015
• Subjects: Balancing; Dynamical systems; Dynamics; Ionic liquids; Mathematical analysis; Molecular dynamics; Solvation; Viscosity

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 li...