Al, Si ordering in chabazites: A Monte Carlo study Original Research Article

The Al, Si distribution in the framework of chabazites has been studied as a function of the Al loading by Monte Carlo simulations. The atom ordering has been characterized by several thermodynamic variables and order parameters obtained from the simulations at room temperature. One finds three different Al,Si ordering patterns, whose stability limits are defined from characteristic changes in the thermodynamic variables. Long-range order is found in the atom distribution for Al loading higher than 0.44. We have found similarities with the Al,Si distribution in other zeolitic frameworks which include six-membered rings.