Investigation of adsorption and diffusion in Metal-Organic Frameworks with the help of advanced molecular simulation methods

Porous materials, especially zeolites have already been extensively studies for many years. Zeolites are readily available and used in many processes and applications. A relatively new class of porous materials are Metal-Organic Frameworks (MOF). MOFs are created by combining organic linkers and metal cations. An almost unlimited number of varying materials with tailored properties is accessible. Molecular simulations (MS) offer a way to predict material properties of porous materials. MS techniques are already widely applied for zeolites. However, the behavior of MOFs can differ from zeolites.

Zeolite frameworks are often assumed to be rigid. Thereby, simulations are facilitated. This assumption might break down for distinct MOFs due to framework flexibility. Framework breathing can influence the adsorbents and negligence is not valid for all systems. Another occurring phenomena in MOFs is polarization of guest molecules close to strongly charged open metal sides. Developing new simulation techniques to accurately predict the behavior and properties of MOFs in MS is the goal of this research project.



Figure:

Representation of the channel structure of MgMOF-74 which is a promising candidate for gas separation applications. However, the computational reproduction of experimentally determined adsorption isotherms has not been accomplished yet.

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