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Article

TiCl4 Dissolved in Ionic Liquid Mixtures from Аb Initio Molecular Dynamics Simulations

1
Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstrasse 4+6, D-53115 Bonn, Germany
2
Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany
*
Author to whom correspondence should be addressed.
Academic Editor: Martin Brehm
Molecules 2021, 26(1), 79; https://doi.org/10.3390/molecules26010079
Received: 24 November 2020 / Revised: 15 December 2020 / Accepted: 16 December 2020 / Published: 26 December 2020
(This article belongs to the Special Issue Describing Bulk Phase Effects with Ab Initio Methods)
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], chloride [Cl] 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], which strongly influences the cation-[BF4] 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] chloride enters the water continuum, while [BF4] remains largely unaffected, which deeply affects the interaction of the ionic liquid (IL) network. View Full-Text
Keywords: ionic liquids; ab initio molecular dynamics simulations; TiO2; material synthesis in ionic liquids ionic liquids; ab initio molecular dynamics simulations; TiO2; material synthesis in ionic liquids
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MDPI and ACS Style

Esser, L.; Macchieraldo, R.; Elfgen, R.; Sieland, M.; Smarsly, B.M.; Kirchner, B. TiCl4 Dissolved in Ionic Liquid Mixtures from Аb Initio Molecular Dynamics Simulations. Molecules 2021, 26, 79. https://doi.org/10.3390/molecules26010079

AMA Style

Esser L, Macchieraldo R, Elfgen R, Sieland M, Smarsly BM, Kirchner B. TiCl4 Dissolved in Ionic Liquid Mixtures from Аb Initio Molecular Dynamics Simulations. Molecules. 2021; 26(1):79. https://doi.org/10.3390/molecules26010079

Chicago/Turabian Style

Esser, Lars, Roberto Macchieraldo, Roman Elfgen, Melanie Sieland, Bernd M. Smarsly, and Barbara Kirchner. 2021. "TiCl4 Dissolved in Ionic Liquid Mixtures from Аb Initio Molecular Dynamics Simulations" Molecules 26, no. 1: 79. https://doi.org/10.3390/molecules26010079

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