ZEOMICS: Zeolites and Microporous Structures Characterization
ZEOMICS is an automated computational method for characterizing the three-dimensional porous networks of microporous materials, such as zeolites.
Browse Zeolite Structures
Upload Structure for Processing
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., 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 computational pore characterization of metal-organic frameworks (MOFs), please visit MOFomics.
Acknowledgements
This work is supported by the National Science Foundation (NSF EFRI-0937706).