authors |
Crespo, EA; Schaeffer, N; Coutinho, JAP; Perez-Sanchez, G |
nationality |
International |
journal |
JOURNAL OF COLLOID AND INTERFACE SCIENCE |
author keywords |
Ionic liquids; Micelles; Mesophases; Coarse-grain; Molecular dynamics; MARTINI |
keywords |
MICELLE FORMATION; AQUEOUS-SOLUTIONS; AGGREGATION BEHAVIOR; TEMPLATED SYNTHESIS; MESOPOROUS SILICA; FORCE-FIELD; IMIDAZOLIUM; BROMIDE; MICELLIZATION; CRYSTALS |
abstract |
Hypothesis: Imidazolium-based ionic liquids (ILs) in water exhibit a surfactant-like behavior that is only partially characterized by experimental techniques with molecular dynamic (MD) simulations emerging as a complimentary tool to study their phase behavior. However, while atomistic models suffer of time and size scale limitations, higher-level models (e.g. coarse-grain) are still of limited applicability, accuracy, and transferability. Experiments: A robust and transferable CG model for 1-alkyl-3-methylimidazolium halides [C(n)mim][X], using the MARTINI forcefield (FF), was proposed and validated against all-atom (AA) simulations and existing experimental data. A systematic study on the effect of the alkyl chain length, IL concentration, and temperature on the phase behavior of [C(n)mim][Cl] aqueous solutions was performed. Findings: At low amphiphile concentrations, the micellar regime extends from the critical micellar concentration (cmc) up to 10-25 wt%, depending on the alkyls chain length, where a sphere-to-rod transition is observed. The aggregation numbers of the spherical micelles were found to be in good agreement with experiments and, as the concentration was increased, a variety of mesophases was observed, providing useful insights into these systems. Furthermore, the segregation of IL moieties into polar and nonpolar domains in ILs, possessing short alkyl tails, was demonstrated. (C) 2020 Elsevier Inc. All rights reserved. |
publisher |
ACADEMIC PRESS INC ELSEVIER SCIENCE |
issn |
0021-9797 |
isbn |
1095-7103 |
year published |
2020 |
volume |
574 |
beginning page |
324 |
ending page |
336 |
digital object identifier (doi) |
10.1016/j.jcis.2020.04.063 |
web of science category |
Chemistry, Physical |
subject category |
Chemistry |
unique article identifier |
WOS:000536179400031
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ciceco authors
impact metrics
journal analysis (jcr 2019):
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journal impact factor |
7.489 |
5 year journal impact factor |
6.171 |
category normalized journal impact factor percentile |
80.818 |
dimensions (citation analysis):
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altmetrics (social interaction):
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