Charge-transfer molecular dynamics of protonated faujasite

Charge-transfer molecular dynamics simulations of protonated faujasite have been carried out in the microcanonical ensamble. The parameters of the pair interaction potentials of some species have been obtained from ab-initio calculations and are able to reproduce the bond-making and breaking of the Si-O pair. The simulated system consisted of 653 particles of which 165 were silicon atoms, 414 oxygen atoms, 47 aluminium atoms and 27 hydrogen atoms. Structural and dynamical properties of the system are well reproduced and some insight into the location and formation mechanisms of acid sites is obtained.