Open call for the PhD candidates at the TU Graz in the frame of the Lead Project Porous Materials @ Work for Sustainability (PMWS)

Short description:

The project aims at the development of a new class of heterogeneous enzyme catalysts based on hydrogen-bonded organic frameworks (HOFs). The functional (catalytically active) biocomposites are additionally made magnetically responsive in order to facilitate their recycling and device integration. The PhD student will explore different strategies for the preparation of enzyme-HOF composites with high activity and stability, and will perform in depth characterization and application studies of the promising catalysts.

Prof. Dr. Paolo Falcaro (Institute of Physical and Theoretical Chemistry):	paolo.falcaro[at]tugraz.at	(see GOOGLE SCHOLAR PROFILE )
Dr. Bernd Nidetzky (Institute of Biotechnology and Biochemical Engineering):	bernd.nidetzky[at]tugraz.at	(see GOOGLE SCHOLAR PROFILE )

Please send applications to both listed e-mail addresses
quote the position identification PMWS-P6

Short description:

Metal organic frameworks (MOFs) are a booming class of porous materials, which are envisioned for a variety of applications. For many of these applications, the extent to which they transport heat is central for future device technologies. Nevertheless, there is little systematic knowledge about the relation between the structure of a MOF and its heat-conduction properties.
This project sets out to tackle this pressing question by merging state-of the art theoretical and experimental methodologies with the aim of providing a predictive microscopic understanding thermal transport in MOFs. The PhD scholar working on this project will, on the one hand, simulate thermal transport of MOFs by molecular dynamics approaches, where recently developed machine-learned force fields cleverly parametrized against system-specific ab-initio data appear particularly promising.
On the other hand, he/she will have access to a quantum optics laboratory to realize an ultrafast time domain thermoreflectance setup for measuring thermal conductivities of MOF thin films and correlating the findings with the simulation results. These activities will be strongly supported by experienced PhD/students and Post Docs working in the groups of the project leaders at the Institute of Experimental Physics and the Institute of Solid State Physics.
An appealing feature of this project is the combination of experiments and modelling in a tightly integrated fashion and its incorporation into a larger project cluster working at the forefront of porous materials research.

Short description:

Phonons are amongst the crucial quasi-particles that determine the properties of solids. Still, only very little is known about phonons in the booming (albeit rather complex) class of materials referred to as metal-organic frameworks. In recent years, we have performed several studies aiming at a characterization of harmonic phonons in these and related materials. In the present project we want to go one step further, systematically studying also anharmonic phonon properties, which crucially determine quantities like a material’s thermal expansion and thermal conductivity. To understand these anharmonic phonon properties, the student working on this project will investigate the thermal expansion and temperature-dependent phonon properties of MOFs. For this he/she will employ, on the one hand, state-of-the-art quantum-mechanical simulations and on the other hand perform temperature-dependent x-ray diffraction and Raman scattering experiments. This work will be of immediate relevance for the investigation of heat-transport properties of MOFs in project P10 and will also support the activities of many of the other research activities within Porous Materials @ Work for Sustainability.

Contact:

Ao. Univ.-Prof. Dr. Egbert Zojer (Institute of Solid State Physics):	egbert.zojer[at]tugraz.at	(see GOOGLE SCHOLAR PROFILE )
Ao. Univ.-Prof. Dr. Roland Resel (Institute of Solid State Physics):	roland.resel[at]tugraz	(see GOOGLE SCHOLAR PROFILE )

Send applications to:

Ao. Univ.-Prof. Dr. Egbert Zojer (Institute of Solid State Physics): egbert.zojer[at]tugraz.at
quote the position identification PMWS-P11

Short description:

The PhD topic aims at critically assessing, which combination of experimental and theoretical approaches provides a reliable quantification of the geometry and connectivity of meso- and macropores. Since applications particularly often consider hierarchical materials, such as battery electrodes, catalysts for heterogeneous catalysis, or paper, the quantification of comparably large pores is challenging as coexisting micropores (with diameters less than 2 nm) tend to dominate the properties such as pore volume fraction or specific surface area. The applicant will combine X-ray based methods (scattering, diffraction, tomography) with complementary experimental as well as theoretical approaches to extract, compare, and predict geometry-related properties of the pores. This effort will be jointly supervised by specialists in X ray characterization (R. Resel) and computational modeling (K. Zojer). The findings will be directly put to work as the considered porous materials serve the overarching project either as scaffold for micropores or as a component in a hierarchical material.

Duties and Responsibilities:

• Performing X-ray scattering, diffraction, and tomography experiments using in-house equipment as well as the experiments using synchrotron radiation.
• Performing statistical analysis on 3D image data sets and scattering distributions
• Performing numerical simulations to generate and evaluate 3D packed bed materials
• Support of scientific cooperation with members of the project including the organization of the scientific and social events

Contact:

Ao. Univ.-Prof. Dr. Karin Zojer (Institute of Solid State Physics):	karin.zojer[at]tugraz.at	(see GOOGLE SCHOLAR PROFILE )
Ao. Univ.-Prof. Dr. Roland Resel (Institute of Solid State Physics):	roland.resel[at]tugraz	(see GOOGLE SCHOLAR PROFILE )

Send applications to:

Ao. Prof. Dr. Roland Resel (Institute of Solid State Physics):   roland.resel[at]tugraz.at
quote the position identification PMWS-P12