Mixtures of amino-acid based ionic liquids and water
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605511357 | ||
| 003 | CHVBK | ||
| 005 | 20210128100650.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150901xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2783-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2783-1 | ||
| 245 | 0 | 0 | |a Mixtures of amino-acid based ionic liquids and water |h [Elektronische Daten] |c [Vitaly Chaban, Eudes Fileti] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ionic liquid |2 nationallicence | |
| 690 | 7 | |a Imidazolium |2 nationallicence | |
| 690 | 7 | |a Water |2 nationallicence | |
| 690 | 7 | |a Ion aggregation |2 nationallicence | |
| 690 | 7 | |a Molecular dynamics |2 nationallicence | |
| 700 | 1 | |a Chaban |D Vitaly |u Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12247-014, São José dos Campos, SP, Brazil |4 aut | |
| 700 | 1 | |a Fileti |D Eudes |u Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12247-014, São José dos Campos, SP, Brazil |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-7 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2783-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2783-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chaban |D Vitaly |u Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12247-014, São José dos Campos, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fileti |D Eudes |u Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12247-014, São José dos Campos, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-7 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | ||