title: Ionic clusters vs shear viscosity in aqueous amino acid ionic liquids.
abstract: Aqueous solutions of amino acid ionic liquids (AAILs) are of high importance for applications in protein synthesis and solubilization, enzymatic reactions, templates for synthetic study, etc. This work employs molecular dynamics simulations using our own force field to investigate shear viscosity and cluster compositions of three 1-ethyl-3-methylimidazolium (emim) amino acid salts: [emim][ala], [emim][met], and [emim][trp] solutions (2, 5, 10, 20, and 30 mol %) in water at 310 K. We, for the first time, establish simple correlations between cluster composition, on one side, and viscosity, on another side. We argue that knowledge about any of these properties alone is enough to derive insights regarding the missed properties, using the reported correlations. The numerical observations and qualitative correlations are discussed in the context of the chemical structure of the amino acid anions, [ala], [met], and [trp]. The reported results will enhance progress in the efficient design and applications of AAILs and their solutions.
authors: Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo , 12247-014, São José dos Campos, SP, Brazil.
authors: Vitaly V
authors: VV
authors: Chaban
authors: Eudes Eterno
authors: EE
authors: Fileti
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D013696:Temperature; D014783:Viscosity; D014867:Water / Q000737:chemistry*
chemical_list: D000596:Amino Acids; D052578:Ionic Liquids; D014867:Water