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Part I:
Functional organic materials composed of dyebased molecules that stack into various
structures by non-covalent intermolecular forces have fascinating optical and mechanical
properties. These novel materials are of increasing importance for many high-technology
applications.
Here is a need for a rational design of such materials based on the engineering of dye-dye
interactions and the prediction of how these interactions impact the properties of nano- or bulk
state materials. Perylene di-imide derivatives (PDIs) emerged as a prototype class of mole-cules
for the elucidation of the transition from monomeric to bulk materials via the supramolecular
state.
We discuss the infl uence of the molecular architecture and the solvent composition on the
thermodynamic fi ngerprint of the aggregation and investigate the ability of classical molecular
dynamics simulations to be used in rational materials design.
Part II:
Deep eutectic solvents (DES) are used for biocatalysis reactions more and more. Low
saturation vapor pressure, hard fl ammability as well as little toxicity are only a few advantages
compared to previously used substances. Choosing the right solvent composition can lead to low
viscosities with simultaneously low water activity which are required conditions for reactions and
process design.
In this project static and dynamic mixture properties for a DES based on choline chloride and
glycerol mixed with water are investigated due to their concentration and temperature dependence
using means of molecular dynamics simulations.
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