Structural Transition of A-Type Zeolite : Molecular Dynamics Study

Abstract

Molecular dynamics (MD) calculations were carried out in order to investigate the effect of MD cell size to predict the melting phenomena of A-type zeolite. We studied two model systems: a pseudocell of (T204Na)n (L=12.264 angstrom, N=84) and a true-cell of (SiAlO4Na). (L=24.528 angstrom, N=672), where T is Si or Al. The radial and bond angle distribution functions of T(Si, Al)-O-T(Si, Al) and diffusion coefficients of T and 0 were reported at various temperatures. For the true-cell model, the melting temperature is below 1500 K and probably around 1000 K, which is about 600-700 K lower than the pseudocell model. Although it took more time (about 30 times longer) to obtain the molecular trajectories of the true-cell model than those of the pseudocell model, the true-cell model gave more realistic structural transition for the A-type zeolite, which agrees with experiment.