Research Projects

I use molecular simulations to predict the adsorption properties and diffusive behavior of small molecules such as carbon dioxide and water in nanoporous Metal-Organic Frameworks (MOFs) such as Mg-MOF-74. Furthermore, I investigate olefin/paraffin separation in Zeolitic Imidazolate Frameworks (ZIFs) in cooperation with Erlangen Catalysis Resource Center Universität Erlangen-Nürnberg and in Imidazolate Frameworks Potsdam (IFPs) in cooperation with Institut für anorganische Chemie Universität Potsdam.

The Monte Carlo (MC) simulations are carried out on an in-house code. This technique allows for calculating adsorption properties like Henry coefficients and isosteric heats of adsorption. Adsorption sites can be identified and, ultimately, adsorption isotherms predicted. Molecular Dynamics (MD) simulations (in-house code or GROMACS) allow to determine dynamic properties within the various MOF structures, like diffusion coefficients of those aforementioned guest molecules.

Publications

Bendt, S.:

Multiscale modelling of adsorption by MOFs : CO2-separation from flue gas and Olefin/Paraffin-separation as examples

Dissertation, TU Hamburg, 2020.

DOI:10.15480/882.3159.3

Bendt, S.; Dong, Y., and Keil, F. J.:

Diffusion of Water and Carbon Dioxide and Mixtures Thereof in Mg-MOF-74

Journal of Physical Chemistry C, 123, 13, 8212-8220, 2019.

DOI:10.1021/acs.jpcc.8b08457

Hovestadt, M.; Bendt, S.; Suvendu, S. S.; Behrens, K.; Reif, F.; Döpken, M.; Holdt, H.-J.; Keil, F. J., and Hartmann, M.:

Experimental and Theoretical Analysis of the Influence of Different Linker Molecules in Imidazolate Frameworks Potsdam (IFP-n) on the Separation of Olefin–Paraffin Mixtures

Langmuir, 33, 11170-11179, 2017.

DOI:10.1021/acs.langmuir.7b02016

Bendt, S.; Hovestadt, M.; Böhme, U.; Paula, C.; Döpken, M.; Hartmann, M., and Keil, F. J.:

Olefin/Paraffin Separation Potential of ZIF-9 and ZIF-71: A Combined Experimental and Theoretical Study

European Journal of Inorganic Chemistry, Volume 2016, Issue 27, p.4440-4449, 2016.

DOI:10.1002/ejic.201600695

Rudenko, A. N.; Bendt, S.; Keil, F. J.:

Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms

Journal of Physical Chemistry C, Volume 118, Issue 29, p. 16218-16227, 2014.

DOI:10.1021/jp503778m

Ingram, T.; Storm, S.; Glembin, P.; Bendt, S.; Huber, D.; Mehling, T.; Smirnova, I.:

Aqueous Surfactant Two-Phase Systems for the Continuous Countercurrent Cloud Point Extraction

Chemie Ingenieur Technik, Volume 84, Issue 6, p. 840-848, 2012.

DOI:10.1002/cite.201100256

Conferences

Bendt, S.; Hovestadt, M.; Döpken, M.; Köster,J.; Böhme, U.; Paula, C.; Hartmann, M.; Keil, F. J.:

Adsorption and Diffusion Study of Small Hydrocarbons in ZIF-8, ZIF-9 and ZIF-71 (Talk)

International Workshop Molecular Modeling and Simulation: Science, Engineering and Industrial Applications, ProcessNET, Frankfurt a.M., Germany, 2017

Hovestadt, M.; Bendt, S.; Behrends, K.; Mondal, S.; Döpken, M; Holdt, H.; Keil, F. J.; Hartmann, M.:

Olefin/Paraffin Separation using MOFs of the IFP Family (Tandem-Talk)

Annual Meeting Adsorption Division, ProcessNET, Cologne, Germany, 2017

Bendt, S.; Hovestadt, M.; Döpken, M; Paula, C.; Böhme, U.; Hartmann, M.; Keil, F. J.:

Adsorption of Small Hydrocarbons in ZIF-8, ZIF-9 and ZIF-71: A Molecular Simulation Study (Talk)

Annual Meeting Adsorption Division, ProcessNET, Duisburg, Germany, 2016

Bendt, S.; Dong, Y.; Rudenko, A. N.; Keil, F. J.:

Investigating the influence of water on CO2 adsorption and diffusion in Mg-MOF-74 using molecular simulations (Talk)

International Workshop Molecular Modeling and Simulation: Science, Engineering and Industrial Applications, ProcessNET, Frankfurt a.M., Germany, 2015

Bendt, S.; Geissendörfer, F.; Döpken, M.; Keil, F. J.:

Evaluation of Zeolitic Imidazolate Framework Structures for Ethane/Ethylene and Propane/Propylene Separation using Molecular Simulations (Poster)

27th German Zeolite Conference / Annual Meeting Adsorption Division, ProcessNET, Oldenburg, Germany, 2015

Rudenko, A. N.; Bendt, S.; Keil, F. J.:

Multiscale Modeling of water in Mg-MOF-74: from electronic structure calculations to adsorption isotherms (Talk)

Annual Meeting Adsorption Division, ProcessNET, Fulda, Germany, 2014

MC: Monte-Carlo-MethodeMD: Molekular-Dynamik