Bio-inspired hydrophilic bistriflimide-based ionic liquids: Molecular dynamics modeling and simulations

摘要

N-methyl-N,N,N-tris(2-hydroxyethyl)ammonium bis-(tri-fluoromethyl)sulfonylimide, [N-1 (2OH) (2OH) (2OH)][Ntf(2)], is a tailored task-specific ionic liquid (IL) that combines the bio-availability of cholinium chloride and its derivatives with the flexibility, thermal stability and low viscosity of bistriflamide salts. It is also an exception to the rule that most bistriflamide-based ILs are hydrophobic, which opens a wide range of opportunities for its application in water-based systems relevant in the areas of sustainable and green chemistry. Here we provide an in-depth analysis of the causes that contribute at a molecular level to such an increase in hydrophilicity. Ten IL-water mixtures ranging from pure water to the pure IL were modelled at 300 and 400 K and the corresponding Molecular Dynamics simulation trajectories yielded structure factor and radial pair distribution functions that were used to infer relevant structural, aggregation and interaction data, including the interplay between electrostatics and hydrogen bonding. (C) 2020 Elsevier B.V. All rights reserved.