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Effect of water on the structure of a prototype ionic liquid
- Source :
- Physical chemistry chemical physics : PCCP. 18(34)
- Publication Year :
- 2016
-
Abstract
- The influence of water on the structure of a prototype ionic liquid (IL) 1-octyl-3-methylimidazolium tetrafluoroborate (C8mimBF4) is examined in the IL-rich regime using high-energy X-ray diffraction (HEXRD) and molecular dynamics (MD) simulations. A many-body polarizable force field APPLE&P was developed for C8mimBF4-water mixture. It predicts structure factors of pure IL and IL-water mixture in excellent agreement with the HEXRD experiments. The MD results provide detailed insights into the structural changes from the partial structure factors, 2-D projections of the simulation box and 3-D distribution functions. Water partitioning with IL and its competition with BF4(-) for complexing the imidazolium rings was examined. The added water molecules occupy a diffuse coordination shell around the imidazolium ring but are not present around the alkyl tail. The strong coordination of the fluorine atoms of the BF4(-) anions to the imidazolium ring is not significantly changed by the addition of water. A complementary packing of water and imidazolium around BF4(-) was found. These results are consistent with the very small differences in the average structure between the pure IL and the mixture.
- Subjects :
- chemistry.chemical_classification
Diffraction
Tetrafluoroborate
General Physics and Astronomy
chemistry.chemical_element
02 engineering and technology
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
chemistry.chemical_compound
Crystallography
Molecular dynamics
chemistry
Polarizability
Ionic liquid
Fluorine
Organic chemistry
Molecule
Physical and Theoretical Chemistry
0210 nano-technology
Alkyl
Subjects
Details
- ISSN :
- 14639084
- Volume :
- 18
- Issue :
- 34
- Database :
- OpenAIRE
- Journal :
- Physical chemistry chemical physics : PCCP
- Accession number :
- edsair.doi.dedup.....bad4550e933217c54742547328a38a11