Matthew A. Addicoat, October 2, 2013

Theoretical Chemistry Colloquium

October 2, 2013 (Wed), 16:00-17:00

RCMS, 2nd floor, Chemistry Gallery

A computational toolkit for mass-screening
metal-organic frameworks

 

Dr. Matthew A. Addicoat

School of Engineering and Science

Jacobs University, Bremen, Germany

 

Abstract: Metal-organic frameworks (MOFs) are a subject of global research attention due to their tunable porous structure, yielding promising applications in the fields of gas storage and separation, catalysis, sensing, etc. The many millions of possible MOFs mean that some form of rapid computational pre-screening is necessary in order to develop MOFs for specific applications.

We have developed MOF-UFF1, an extension to Rappe et al.’s Universal Force Field (UFF).2 MOF-UFF adds several additional atom types that accurately describe the unique metal geometries found in commonly employed SBUs, including those in the IRMOF series, the MIL series and several others.

References:

1.Akter, I. F., Vankova, N., Addicoat , M. & Heine, T. Manuscript in preparation
2.Rappe, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A. & Skiff, W. M. J. Am. Chem. Soc. 114, 10024–10035 (1992).

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