Aktuelle Projekte

Comparative, modelling-based investigations of pharmaceutical adsorption in zeolites

Michael Fischer

Zeolites could find use in several applications that involve the adsorption of pharmaceutically active compounds and related organic species, for example in the removal of emerging contaminants from wastewaters or in drug delivery. Within this project, atomistic modelling methods are used to study the interaction of different functional organic molecules with various types of zeolites. On the one hand, these calculations have a predictive purpose, aiming to identify zeolite-guest combinations that could find use in applications. On the other hand, they will contribute to a better understanding of the interactions that govern the adsorption behaviour.

Supported by: DFG (Heisenberg programme)

Adsorption of pharmaceuticals and personal care products in hydrophobic zeolites

Michael Fischer

A hierarchical, combined computational-experimental approach is used to study the adsorption of pharmaceuticals and personal care products (PPCPs) in hydrophobic all-silica zeolites. To start with, a large number of zeolite-PPCP combinations are investigated with force field simulations to identify combinations of particular interest. These combinations are then be studied with electronic structure methods, looking at various aspects like dominant interactions and adsorption-induced deformations. The role of guest-guest interactions is also explored. The computational parts are complemented by experimental studies for a few selected cases.

Supported by: DFG (Sachbeihilfe)

Quantum Chemical Investigation of the Influence of Oriented External Electric Fields on the Mechanical Properties of Mechanophores in Polymers

Tim Neudecker

Oriented external electric fields (OEEFs) have been used to catalyze a number of reactions by energetically favoring zwitterionic resonance structures in the transition state. Moreover, changes in geometries and dissociation energies of chemical bonds have been reported for molecules in OEEFs. In this project, using quantum chemical methods the mechanical behavior of molecules in OEEFs is investigated to establish new mechanochemical reaction pathways and develop functional materials like self-healing polymers.

Supported by: DFG

Rational Design of Ceramic/Polymer Composite Materials with Tailored Properties – From Radiation Sensing to Energy Harvesting in Extra-Terrestrial Environments

Tim Neudecker

Space radiation is one of the prime reasons why conditions outside of Earth’s atmosphere are inhospitable. However, space radiation could also be envisioned as a widely untapped additional energy resource that is readily available for harvesting and conversion into electrical energy. Using a combination of state-of-the-art material science, simulation and irradiation techniques, this project therefore aims at designing novel ceramic/polymer composite materials for protection from and energy harvesting of space radiation. The project is paving the way for the development of novel functional materials that use space radiation in ways that are beneficial both in extra-terrestrial environments and on Earth.

Supported by: APF and state of Bremen

3DkoMP - Erzeugung verzugsoptimierter Bauteile bei der drahtbasierten additiven Fertigung mittels 3DMP-Verfahren durch integrative Prozesssimulation

Christoph Behrens / Vasily Ploshikhin

In Wire-Arc-Additive-Manufacturing the blank part consists of multiple weld tracks. When milled later, the final contour cannot be hit exactly because of welding deformations. The project aims to use numerical simulations to generate displacement-optimized CAD-Geometries.
For this purpose, an adapted inherent strain simulation is calibrated on a single multi-layer wall.  Displacements were successfully calculated for geometrically different 316L parts. The inverted deformation can be applied to the CAD. The contour of a printed displacement-optimized part is in close agreement with the desired end contour. Further validations are carried out.

Supported by: Bundesministerium für Wirtschaft und Klima

PAULA (Prozesse für die additive Fertigung und Luftfahrtanwendungen)

Hannes Birkhofer / Vasily Ploshikhin

The aim of the project is to develop calibrated simulation models for the rapid prediction of macro and micro temperature fields of additively manufactured metallic components in order to adapt process parameters locally. Within the scope of the project, optimization strategies of the AM process parameters are to be developed and verified on the basis of the specific component geometry as well as the process simulation results of the local melt pool and the entire build space. As a contribution to the research network, repair and exposure strategies will be developed in the project, which will enable defects that have arisen in the process to be healed with minimal influence on the defect environment.

Supported by: BMWK

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