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The structure and diffusion of various linear and ringed solutes are examined in two different solvents, the ionic liquid 1-butyl-3-methylimidazolium chloride ([BMIM]Cl) and SPC/E water, using molecular dynamics (MD) simulations. The formation of distinctly ordered local solvent environments around these solutes is observed. Specifically, spatial distribution functions reveal significant ordering of the solvents around the solutes with chloride–hydroxyl group interactions largely dictating these arrangements. Further, a breakdown of the hydrogen bonds that develop between the solute and solvent is provided, showing a relationship between the presence of additional functional groups and the distribution of hydrogen bonds. The diffusivities of the solutes were determined in water at 298 K, 1 bar and [BMIM]Cl at 400 K, 1 bar. The results show that the solutes were approximately 10–100 times more diffusive in water than in [BMIM]Cl. Within [BMIM]Cl, diffusivity appears to decrease with increasing strength of ...
| Authors: | Brooks D. Rabideau; Ahmed E. Ismail | |
| Journal: | Journal of Physical Chemistry B | |
| Year: | 2012 | |
| DOI: | 10.1021/jp305469p | |
| Publication date: | 02-08-2012 |
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