caa a22 4500 605511357 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2783-1 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2783-1 Mixtures of amino-acid based ionic liquids and water [Elektronische Daten] [Vitaly Chaban, Eudes Fileti] New ionic liquids (ILs) involving increasing numbers of organic and inorganic ions are continuously being reported. We recently developed a new force field; in the present work, we applied that force field to investigate the structural properties of a few novel imidazolium-based ILs in aqueous mixtures via molecular dynamics (MD) simulations. Using cluster analysis, radial distribution functions, and spatial distribution functions, we argue that organic ions (imidazolium, deprotonated alanine, deprotonated methionine, deprotonated tryptophan) are well dispersed in aqueous media, irrespective of the IL content. Aqueous dispersions exhibit desirable properties for chemical engineering. The ILs exist as ion pairs in relatively dilute aqueous mixtures (10mol%), while more concentrated mixtures feature a certain amount of larger ionic aggregates. Graphical abstract Hydration of amino acid based cations Springer-Verlag Berlin Heidelberg, 2015 Ionic liquid nationallicence Imidazolium nationallicence Water nationallicence Ion aggregation nationallicence Molecular dynamics nationallicence Chaban Vitaly Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12247-014, São José dos Campos, SP, Brazil aut Fileti Eudes Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12247-014, São José dos Campos, SP, Brazil aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-7 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2783-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2783-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chaban Vitaly Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12247-014, São José dos Campos, SP, Brazil aut NATIONALLICENCE 700 1- Fileti Eudes Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12247-014, São José dos Campos, SP, Brazil aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-7 1610-2940 21:9<1 2015 21 894