Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 22: Data-driven Methods in Molecular Simulations of Soft-Matter Systems
CPP 22.4: Vortrag
Dienstag, 13. März 2018, 10:15–10:30, C 230
Intermolecular interactions in complex liquid systems studied by MD simulations — •Nebojša Zec1, Abdenacer Idrissi2, Slobodan Gadžurić3, and Milan Vraneš3 — 1GEMS at Heinz MaierLeibnitz Zentrum (MLZ), Helmholtz-Zentrum Geesthacht, Garching bei München, Germany — 2Université des Sciences et Technologies de Lille 1, Villeneuve d’Ascq, France — 3University of Novi Sad, Department of Chemistry, Biochemistry and Environmental Protection, Novi Sad, Serbia
We used molecular dynamics (MD) simulations to quantify the intermolecular interactions in pure molecular solvents (γ-butyrolactone, γ-valerolactone, propylene carbonate) and their binary mixtures with imidazolium based ionic liquids. The intermolecular interaction potentials were adjusted to reproduce the experimentally measured density of the pure substances as well as the mixtures over the whole range of mixing ratios. Hydrogen bonds, dipole-dipole and stacking interactions are the main interactions in these systems. Comparison of the hydrogen bond geometries with literature values indicates clearly that the hydrogen bond interactions in these systems are comparatively weak. Orientational correlations were characterized by several combined angular and distance distribution functions between first neighbour molecules: The position and tilt of the ring planes with respect to each other indicate ring stacking; and the relative orientation of the C=O bonds shows the relative orientation of molecular dipoles.