Dresden 2017 – wissenschaftliches Programm
CPP 66.1: Vortrag
Freitag, 24. März 2017, 10:00–10:15, ZEU 118
Molecular Dynamics Simulations of Aqueous Mixtures in Bulk and Nano-Confinement — •Niels Müller, Rebecca Schmitz, and Michael Vogel — Institut für Festkörperphysik, Technische Universität Darmstadt
Binary mixtures of glass forming liquids have complex dynamical properties, leading to shifted time scales of the dynamics or changed temperature dependence compared to the respective behavior of the pure liquids. We performed MD simulations of ethylene-glycol water mixtures in silica-pores, which show unmixing near the pore wall and a change from non-Arrhenius to Arrhenius like temperature dependence. To single out the origin of these unusual behaviors we use binary mixtures composed of two water-like molecules with different polarity as a model system. These systems avoid steric effects from molecules of different size and have the characteristic tetrahedral order of water, but form hydrogen bonds of different strength. Through simulations in a wide temperature range we probe unmixing transitions of these systems. In addition, we confine these model mixtures by walls formed by fixed molecules of one of the water-like species. In this way, we systematically study the effect of the polarity of the confinement on mixtures of hydrogen-bonded liquids. Performing spatially resolved analyses or selecting a subset of the system we can gather detailed insights into the effects of confinement on the dynamics of these systems.