Charge distribution in NaY zeolite from charge-transfer molecular dynamics

Charge-transfer molecular dynamics simulations of NaY zeolite in thermodyna mical equilibrium in the microcanonical ensemble were carried out in order to obtain the charge distribution of all charge-transferring species. The i nteraction potentials used were parameterised ab initio calculations and ta ke into account the Al-O and Si-O partially covalent bonds, The different k inds of O and Si atoms are characterised based on their charge distribution s which are comparable with experimental Si-29 MAS NMR data. (C) 2000 Publi shed by Elsevier Science B.V.