Duration: 02/2014 to 01/2018 in the Central Research scheme "Materials
Research" of the University of Bremen
Project description:
The aim of this project is
the development of a better understanding of host-guest interactions in
zeolites by means of computational chemistry methods at various theoretical
levels. Special emphasis is placed on the relationships between structure,
bonding, and properties. In the first part of the project, dispersion-corrected
density-functional theory (DFT) calculations will be employed to study the
structure and bonding of water molecules and ammonium cations in zeolites. The
computational results will be validated against experimentally obtained
structures, and different possibilities to gather insights into the chemical
bonding will be explored. A second part of the project will address the
prediction of macroscopic, rather than microscopic, properties, using
grand-canonical Monte Carlo simulations to model the adsorption of water and
other polar guest molecules in zeolites. This study is motivated by the
potential application of zeolites as adsorbents in thermal energy storage using
water adsorption/desorption cycles. Finally, extensive DFT calculations will be
performed to predict the elastic properties of zeolites, focussing
on the influence of framework topology, framework composition, and nature and
content of cations and guest molecules.
CV Michael Fischer
2007: Diploma in
Mineralogy/Crystallography (Dipl.-Min.), University of Hamburg
2011: Dr. rer. nat., Institute of Inorganic
Chemistry, University of Hamburg
02/2012 to 01/2014: Post-doctoral
research associate, Department of Chemistry, University College London
See full set of Publications at personal Webpage: