On the theory of bulk and interfacial properties of ionic liquid crystals

• Applicant: Privatdozent Dr. Ludger Harnau
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2007 to 2010
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 40096203

The research goal of the project is directed towards relating macroscopic properties of ionic liquid crystals to the collective behavior of the underlying microscopic degrees of freedom. Bulk and interfacial properties of ionic liquid crystals and mixtures of ionic liquids and liquid crystals will be studied within a density functional theory. In the first part of the project we will determine bulk phase diagrams including isotropic, nematic, smectic, columnar, and plastic solid phases. The dependence of the topology of the phase diagrams on various parameters such as shape, size, charge, and concentration of the cations and anions will be studied in detail. In the second part of the project we will turn our attention to the properties of interfaces between coexisting liquid phases as well as liquid-solid interfaces. The density functional theory allows us to investigate density and orientational order parameter profiles as well as the electrical potential at interfaces. Moreover, the interfacial tension between two coexisting liquid phases as well as the adsorption properties of ionic liquid crystals in contact with solid surfaces will be investigated.

• DFG Programme: Research Grants