We describe a new, biased Monte Carlo scheme to determine the crystal structures of zeolites from powder diffraction data. We test the method on all publicly known zeolite materials, with success in all cases. We show that the method of parallel tempering is a powerful supplement to the biased Monte Carlo.
Journal of Chemical Physics
- Pub Date:
- January 1999
- Inorganic compounds;
- Condensed Matter - Statistical Mechanics;
- Condensed Matter - Materials Science
- RevTeX, 28 pages, 10 PS figures. J. Chem. Phys., to appear