Statische und dynamische Eigenschaften komplexer Flüssigkeiten aus Molekulardynamiksimulationen

This thesis with the title “Static and dynamic properties of complex liquids from molecular dynamics simulations” is about some aspects of obtaining liquid properties from molecular dynamics simulations. Chapter 1 is an introduction to the molecular dynamics simulation method. It describes the basic theory needed to perform molecular dynamics simulations. Chapter 2 explains statistical functions used to describe the structure and dynamics of liquids, while chapter 3 introduces the structural functions for liquid crystals. Chapter 4 is the first chapter with own results and is an extention to the authors diploma thesis: due to the very good agreement of measurements on molten salts with molecular dynamics simulations using a basic pair potential, additional consequences for the evaluation of experimental data are described. Diffusion in discotic mesogens is dealt with in Chapter 5; especially the single-file diffusion in columnar discotic phases is explored. Chapter 6 is about the isotropic-nematic phase interface. Some methods of determining the position of the interface are discussed and a interface position independent evaluation route is proposed to obtain the surface tension from the structure factor of the system. Recent developments in the field of linked-cell algorithms are described in Chapter 7, due to an additional sorting step the number of evaluated pairwise distances can be reduced, improving the scaling behavior with the density and cutoff of the system; an automated way to automaticly chose the optimal algorithm during a simulation is proposed.