TiCl4 Dissolved in Ionic Liquid Mixtures from ab Initio Molecular Dynamics Simulations
| Autor: | Lars Esser, Melanie Sieland, Barbara Kirchner, Roman Elfgen, Bernd M. Smarsly, Roberto Macchieraldo |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Tetrafluoroborate
MathematicsofComputing_GENERAL Pharmaceutical Science Chloride Analytical Chemistry Ab initio molecular dynamics ionic liquids lcsh:QD241-441 chemistry.chemical_compound Molecular dynamics lcsh:Organic chemistry Drug Discovery Titanium tetrachloride medicine Data_FILES TiO2 Physical and Theoretical Chemistry material synthesis in ionic liquids Organic Chemistry ab initio molecular dynamics simulations Solvation TheoryofComputation_MATHEMATICALLOGICANDFORMALLANGUAGES chemistry Chemistry (miscellaneous) Chemical physics Ionic liquid Molecular Medicine Polar medicine.drug |
| Zdroj: | Molecules, Vol 26, Iss 79, p 79 (2021) Molecules Volume 26 Issue 1 |
| ISSN: | 1420-3049 |
| Popis: | To gain a deeper understanding of the TiCl4 solvation effects in multi-component ionic liquids, we performed ab initio molecular dynamics simulations of 1-butyl-3-methylimidazolium [C4C1Im]+, tetrafluoroborate [BF4]&minus chloride [Cl]&minus both with and without water and titanium tetrachloride TiCl4. Complex interactions between cations and anions are observed in all investigated systems. By further addition of water and TiCl4 this complex interaction network is extended. Observations of the radial distribution functions and number integrals show that water and TiCl4 not only compete with each other to interact mainly with [Cl]&minus which strongly influences the cation-[BF4]&minus interaction, but also interact with each other, which leads to the fact that in certain systems the cation-anion interaction is enhanced. Further investigations of the Voronoi polyhedra analysis have demonstrated that water has a greater impact on the nanosegregated system than TiCl4 which is also due to the fact of the shear amount of water relative to all other components and its higher mobility compared to TiCl4. Overall, the polar network of the IL mixture collapses by including water and TiCl4. In the case of [Cl]&minus chloride enters the water continuum, while [BF4]&minus remains largely unaffected, which deeply affects the interaction of the ionic liquid (IL) network. |
| Databáze: | OpenAIRE |
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