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Veranstaltungen

Veranstaltungsdatum:  12. Juli 2018 16:00 Uhr

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Program

Speaker

Jörg Baz M.Sc., Jun.-Prof. Niels Hansen (Subproject A.9), Institute of Thermodynamics and Thermal Process Engineering (ITT), University of Stuttgart

Title

Predicting the Infl uence of Complex Solvent Environments on Thermophysical Properties

Abstract

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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Pause

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Speaker

Prof. Dr. Barbora Kozlikova, Department of Computer Graphics and Design, Masaryk University, Brno (CZE)

Title

Visualization of Large Ensembles of Molecular Dynamics Simulations

Abstract

In this talk, I will present one of the most currently intriguing problems in studying the behavior of molecular structures, the exploration of large ensembles of molecular dynamics simulations. I will outline several possible solutions we have developed in the last years in tight collaboration with the domain experts and will present our latest results and challenges for the future research.

 

Veranstaltungsort:  Universität Stuttgart, Campus Vaihingen, Institut für Computerphysik (ICP)
Seminarraum 1.079
Allmandring 3
70569  Stuttgart