GCMC model of zeolite occupancy
This is work by Paul Crozier and Jeff Greathouse at Sandia to use a grand-canonical Monte Carlo algorithm (see the fix gcmc command) coupled with MD to model radioiodine occupancy within zeolites.
The movie shows the evolution of the zeolite framework from empty to equilibrated full occupancy.
Related publications
- Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8, D. F. Sava, M. A. Rodriguez, K. W. Chapman, P. J. Chupas, J. A. Greathouse, P. S. Crozier, and T. M. Nenoff, J. Am. Chem. Soc. 133, 12398 (2011). doi:10.1021/ja204757x