MOFomics: Metal-Organic Frameworks Characterization

MOFomics is an automated computational method for characterizing the three-dimensional porous networks of metal-organic frameworks (MOFs).

Browse Metal-Organic Frameworks


Mg-ρ-ZMOF

MIL-53

NOTT-401

ZIF-7
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Characterization Methods

Our web tool performs several algorithmic steps on each structure to generate the characterization. For a more detailed description of the methods, please refer to our publications below.

Publications

First, E. L., Floudas, C. A. MOFomics: Computational pore characterization of metal-organic frameworks. Microporous and Mesoporous Materials, 165:32–39, 2013.

First, E. L., Gounaris, C. E., Wei, J., and Floudas, C. A. Computational characterization of zeolite porous networks: an automated approach. Physical Chemistry Chemical Physics, 13(38):17339–17358, 2011.

Gounaris, C. E., Wei, J., Floudas, C. A., Ranjan, R., and Tsapatsis, M. Rational design of shape selective separations and catalysis: Lattice relaxation and effective aperture size. AIChE Journal, 56(3):611–632, 2009.

Gounaris, C. E., Wei, J., and Floudas, C. A. Rational design of shape selective separation and catalysis–II: Mathematical model and computational studies. Chemical Engineering Science, 61(24):7949–7962, 2006.

Gounaris, C. E., Floudas, C. A., and Wei, J. Rational design of shape selective separation and catalysis–I: Concepts and analysis. Chemical Engineering Science, 61(24):7933–7948, 2006.

Related Work

For our computational zeolite pore characterization method, please visit ZEOMICS. ZEOMICS features pore characterizations of zeolites from the Database of Zeolite Structures and user submissions.

Acknowledgements

This work is supported by the National Science Foundation (NSF EFRI-0937706).