Barbara Kirchner (Mulliken Center for Theoretical Chemistry, Université de Bonn) présentera le mardi 13 mars 2018 à 16h, un séminaire intitulé :
From ionic to molecular liquids : Problems, Ion pairs and structural diffusion
Abstract
In electrolyte systems, the association of the ions to form ion pairs or other, low charge aggregates is a long discussed issue, since it can affect the manner and the extent of conduction by changing the number of charged species in the solution. In this presentation we are going to talk about ion pairing in ionic liquids [1] considering the bulk but also the interface gas-liquid. The charge of the ions is often taken as ±1. Although this seems trivial, but due to a combination of polarization and charge transfer effects between the ions these charges are decreased in their absolute values.[2] The derivation and application of a polarizable force field in order to describe the TiO2-IL interface [3] playing a role in solar cell applications will be discussed as well. Finally, we will consider describing the proton transfer ability of solvents, which is a highly important feature for electrolytes and for solvents in synthesis as well. Protic ionic liquids (PILs) are in equilibrium with the neutral counterparts, and the autoprotolysis of water will be discussed as prominent examples. [4]
References
[1] B. Kirchner, F. Malberg, D. S. Firaha, O. Hollóczki, J. Phys. : Condens. Matter, (2015), 27, 463002 ; O. Hollóczki, F. Malberg, T. Welton, B. Kirchner, Phys. Chem. Chem. Phys. (2014), 16, 16880 ; F. Malberg, O. Hollóczki, M. Thomas, B. Kirchner, Struct. Chem. (2015), 26, 1343, P. Ray, S. Dohm, T. Husch, C. Schütter, K. A. Persson, A. Balducci, B. Kirchner, M. Korth, J. Phys. Chem. C (2016), 120, 12325-12336.
[2] T. Cremer, et al., Chem. Eur. J., (2010), 16, 9018 ; N. Taccardi, I. Niedermaier, F. Maier, H.-P. Steinrück, and P. Wasserscheid, Chem. Eur. J. 2012, 18, 8288 ; Richard M. Fogarty et al., DOI : 10.1039/c7fd00155j ; S. Kossmann, J. Thar, B. Kirchner PA. Hunt, T. and Welton, J. Chem. Phys. (2006), 124, 174506
[3] H. Weber, M. Salanne, B. Kirchner, J. Phys. Chem. C, (2015), 119 25260 ; H. Weber, T. Bredow, B. Kirchner, J. Phys. Chem. C, (2015), 119, 15137 ; M. Salanne, B. Rotenberg, S. Jahn, R. Vuilleumier, C. Simon, P. Madden, Theor. Chem. Acc. (2012), 131, 1143 ; D. Corradini, D. Dambournet, M. Salanne, M. Sci. Rep. (2015), 5, 11553.
[4] B. Kirchner, A. P. Seitsonen, Inorg. Chem., (2007), 46, 2751 ; R. Elfgen, et al., Z. Anorg. Allg. Chem. (2017) 643, 41 ; E. Perlt, M. von Domaros, B. Kirchner, R. Ludwig, F. Weinhold, Sci. Rep. (2017), 7, 10244. ; J. Ingenmey et al. JCP (2018), 148:19
