The study of non-framework cation position in zeolite model

In our previous article, we simulated the positions of Al atoms in zeolitic framework. After some Al atoms replace Si atoms, the charge compensating ions will be introduced. In zeolite faujasite these ions are composed of Na and Ca ions. The interaction between the ions and framework are mainly of the electrostatic character. In this paper we calculate the electrostatic potential distribution of the basic structural framework of faujasite. We also simulated the positions of Na+ in dehydrated Na-faujasite based on the changes of the electrostatic potential distribution when the Na atoms are added.