Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 33: Ionic Liquids and Water
CPP 33.4: Vortrag
Mittwoch, 9. März 2016, 10:30–10:45, H40
Polarization effects in molecular dynamics simulation of ionic liquids — •Volker Lesch1,2, Andreas Heuer2, Christian Schröder3, Othmar Steinhauser3, Hadrián Montes4, Trinidad Méndez-Morales4, Luis J. Gallego4, and Luis M. Varela4 — 1Helmholtz-Institut Münster: Ionics in Energy Storage, FZ Jülich — 2WWU Münster, Institut für physikalische Chemie — 3University of Vienna, Department of Computational Biological Chemistry — 4University of Santiago de Compostela, Departamento de Fisica da Materia Condensada
We report a molecular dynamics study of the effect of electronic polarization on the structure and single-particle dynamics of mixtures of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide doped with LiTFSI at room temperature. Therefore, we compare the predictions of the polarizable APPLE& P force field[1] with those of the standard non-polarizable OPLS-AA[2]. The structure of the mixtures is only weakly modified by the fluctuations in electron charge of their constituents, but their transport properties are indeed significantly changed. Moreover, the vibrational densities of states of the added cations are perturbatively red-shifted. A general theoretical framework for the calculation of polarization effects on the vibrational densities of states and velocity autocorrelation functions is introduced, which is useful for predicting the effect of the fluctuations of the electronic clouds on the transport coefficients of the system.
[1] O. Borodin, J. Phys. Chem. B, 113, 11463 (2009).
[2] W. L. Jorgensen, J. Phys. Chem., 90, 1276 (1986).