Molecular dynamics simulation studies of the interactions between ionic liquids and amino acids in aqueous solution

Although the understanding of the influence of ionic liquids (ILs) on the solubility behavior of biomolecules in aqueous solutions is relevant for the design and optimization of novel biotechnological processes, the underlying molecular-level mechanisms are not yet consensual or clearly elucidated. In order to contribute to the understanding of the molecular interactions established between amino acids and ILs in aqueous media, classical molecular dynamics (MD) simulations were performed for aqueous solutions of five amino acids with different structural characteristics (glycine, alanine, valine, isoleucine, and glutamic acid) in the presence of 1-butyl-3-methylimidazolium bis(trifluoromethyl)sulfonyl imide. The results from MD simulations enable to relate the properties of the amino acids, namely their hydrophobicity, to the type and strength of their interactions with ILs in aqueous solutions and provide an explanation for the direction and magnitude of the solubility phenomena observed in [IL + amino acid + water] systems by a mechanism governed by a balance between competitive interactions of the IL cation, IL anion, and water with the amino acids

Ionic Liquids for the Sustainable Development of Chemistry

Ionic liquids (ILs) are inorganic compounds having a salt structure which is generally liquid at room temperature. Ionic liquids are frequently used in the chemical industry. Ionic liquids consist of anionic and cationic elements and have high polarity, high activity in organic and water phase due to their ionic structure. Ionic liquids can be recovered and reused to provide a wide range of ionic liquids. The term “designer solvents” is used to describe the potential of ionic liquids in chemical reactions. Moreover, ionic liquids are environmentally friendly compared to other solvents used in many applications. This chapter focused on demonstrating the use of ionic liquids in the production of batteries, in the synthesis of valuable organic compounds and molecules of industrial importance as solvents and/or catalysts, especially in dimerization and oligomerization reactions. © Springer Nature Switzerland AG 2020.2-s2.0-8510214335