Solvation in ionic liquid-water mixtures: A computational study
| Autor: | Oscar Cabeza, Luis J. Gallego, Diddo Diddens, Volker Lesch, José M. Otero-Mato, Jens Smiatek, Luis M. Varela, Hadrián Montes-Campos |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Molar concentration
Properties of water Chemistry Solvation Ionic bonding 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Ion Dipole chemistry.chemical_compound Solvation shell Chemical physics Ionic liquid Materials Chemistry Physical and Theoretical Chemistry 0210 nano-technology Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 292:111273 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2019.111273 |
| Popis: | Solvation in mixtures of 1-ethyl-3-methylimidazolium acetate ionic liquid with water in a molar concentration of 5% is studied by means of atomistic molecular dynamics (MD) simulations. We employed a spherical coarse-grained parameterization to describe a model solute and we performed MD simulations with positively charged, negatively charged and neutral model spheres and compare the results with those previously reported in pure ionic liquids. Our study reveals that water does not significantly perturb the structure of the electric double layer neither the orientation of ions in the neighborhood of the solute particle. Although water does not seem to play any significant role in the solvation of neutral solutes, there is an excess of water in the first and second ionic solvation shell of both charged solutes, respectively. We also studied the correlation between the electric field around the negatively charged model solute and the orientation of the dipole moment of water molecules, finding that, although the dynamic properties of water molecules are almost unaltered in the presence of the solutes, and the ionic cage around the central solutes is only slightly affected upon water addition, the mobility of the spheres is drastically enhanced. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect