Placement of cations in NaX faujasite-type zeolite using (N,V,T) Monte Carlo simulations

Chem Commun (Camb). 2001 Nov 7:(21):2200-1. doi: 10.1039/b103808g.

Abstract

The cation distribution in dehydrated NaX was predicted using appropriate interatomic potentials and (N,V,T) simulations, considering the cations as 'guest' particles and the framework as a 'host'; the simulations not only yield the expected different types of sites, but also highlight the cooperative placement of supercage cations which results essentially from electrostatic interactions between the cations.