Molecular simulation of framework materials

Simulation of the Synthesis of Metal-Organic Framework Materials

The objective of this work was to develop a molecular simulation method with the capacity to represent the synthesis of metal-organic framework (MOF) structures to the extent of being able to accurately predict the MOF structures that form under specified reaction conditions. MOFs are a class of porous, crystalline solids composed of metal-ion vertices coordinated by organic linker molecules. M...

Numerical framework for mesoscale simulation of heterogeneous energetic materials

Metal-organic framework materials as nano photocatalyst

Photocatalytic degradation of toxic organic compound in water, soil and air by semiconductor catalysts such as TiO2 and ZnO have received much attention over the last two decades. However, the low quantum yield, easy agglomeration and difficult post-separation of these inorganic catalysts limit their application for large-scale applications. Metal-organic frameworks (MOFs) are the latest class ...

Metal-organic framework materials as nano photocatalyst

Photocatalytic degradation of toxic organic compound in water, soil and air by semiconductor catalysts such as TiO2 and ZnO have received much attention over the last two decades. However, the low quantum yield, easy agglomeration and difficult post-separation of these inorganic catalysts limit their application for large-scale applications. Metal-organic frameworks (MOFs) are the latest class ...

Theory and simulation of molecular materials and functionality

Principle Investigators: Ferdinand Evers, Peter Woelfle CFN-Financed Scientists: Soumya Bera M.Sc. (2/3 position 2 years); collaborating Dr. A. Bagrets (full position, 4 months from C3.11) Further Scientists: Prof. Dr. A. Mirlin, Dr. P. Ostrovsky, Dr. I. Gornyi, Prof. W. Wulfhekel, Dr. F. Pauly, Prof. G. Schoen, Prof. M. Mayor External partners: Dr. I. Burmistrov (Landau Institute), Dr. M. Tito...