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Overview of granted projects - Part I

Fundamental host-guest interactions in porous metal organic frameworks.
A combined experimental and theoretical approach



        Privatdozent Dr. Rochus Schmid, Bochum
        Ruhr University of Bochum
        Chair of Inorganic Chemistry II

        Privatdozent Dr. Frank Stallmach, Leipzig
        University of Leipzig
        Institute of Experimental Physics
        Department of Surface Physics


        Fundamental host-guest interactions in porous metal organic frameworks. A combined experimental and theoretical approach


        The main goal of the joint research project of two young scientists in Leipzig and Bochum is to reveal fundamental aspects of host-guest interactions in porous MOFs by providing reliable and accurate self-diffusion coefficients for a variety of frameworks and guest molecules using a combined experimental and theoretical approach. The work is based on PFG NMR and MD simulation methods, established previously by the two project partners. A first area of research in the joint project are methodological improvements including the development of MAS PFG NMR and diffusion-correleation NMR with high pulsed field gradientsand the derivation of a consistent molecular mechanics forcefield for various MOF systems using a new automated parametrization technique. In a second area, these methods are used to investigate the diffusivity of a range of guest molecules (including multi-component systems) in standard MOFs in detail. In a third application area, selected MOFs from external partners within the SPP are investigated including macroscopic transport in formulated MOFs.



        The concentration and temperature dependence of the self-diffusion of hydrocarbons adsorbed in different metal-organic frameworks is studied by pulsed field gradient (PFG) NMR spectroscopy and MD simulations. By combining experiment and computer simulation the models describing the host-guest interaction in MOF's are validated and improved. Results for benzene and n-alkanes in MOF-5 and in CuBTC show that predictions of mobilities by MD simulations and experimental NMR data generally agree in the low loading range but deviate from each other in concentration dependence at higher loadings.


        Saeed Amirjalayer and Rochus Schmid
        "Mechanism of benzene diffusion in MOF-5: A molecular dynamics investigation"

        Microporous and Mesoporous Materials Volume 125, Issues 1-2, 1 October 2009, Pages 90-96 Special Issue: "Diffusion in Micropores"


        Maxim Tafipolsky, Saeed Amirjalayer and Rochus Schmid
        "Atomistic theoretical models for nanoporous hybrid materials"



        M. Wehring, J. Gascon, D. Dubbeldam, F. Kapteijn, R. Q. Snurr, and F. Stallmach
        "Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations"

        J. Phys. Chem. C 2010, 114, 10527–10534.


        M. Gratz, St. Hertel, M. Wehring, S. Schlayer, F. Stallmach, and P. Galvosas
        "P. MAS PFG NMR Studies of mixtures in porous materials"

        in Proceedings of the 10th International Bologna Conference on Magnetic Resonance in Porous Media (MRPM10), including the 10th Colloquium on Mobile Magnetic Resonance (CMMR10), 2011, in press


        St. Hertel, M. Wehring, S. Amirjalayer, M. Gratz, J. Lincke, H. Krautscheid, R. Schmid, and Frank Stallmach
        "NMR studies of benzene mobility in metal-organic framework MOF-5"

        Euopean Physics Journal -- Applied Physics, submitted (2010).


        M. Gratz, St. Hertel, M. Wehring, F. Stallmach and P. Galvosas
        "MAS PFG NMR studies of mixtures in MOF-5"

        New Journal of Physics, submitted (2010).







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