Atom pair potential for molecular dynamics simulations of structural and dynamical properties of aluminosilicates: test on silicalite and anhydrous Na-A and Ca-A zeolites and comparison with experimental data

Abstract

An empirical atom pair potential for aluminosilicates including coulombic interactions explicitly, and suitable for molecular dynamics simulations, has been tested on an aluminium-free molecular sieve (silicalite) and on the anhydrous aluminium-rich zeolite A, containing Na or Ca cations. This represents a first step towards a realistic potential that is able to reproduce the details of the structure and dynamics of aluminosilicates. The results are in reasonable agreement with experimental data, both structural (taken from the literature) and spectroscopic (most of which are new). For structures showing disordered extraframework ion distributions, point-charge models are insufficiently accurate and polarization effects should be taken into account. Previously proposed model potentials are discussed.