MOLECULAR MODELING OF ZEOLITE STRUCTURE .2. STRUCTURE AND DYNAMICS OF SILICA SODALITE AND SILICATE FORCE-FIELD

An accurate valence force field for zeolites is presented. The force field contains terms for bond stretches, bond angle bends, dihedral angles, and Lennard-Jones and electrostatic nonbonded interactions. Various treatments of the electrostatics and their effects on the modeling of silica sodalite are discussed. Theoretical infrared (IR) spectra, radial distribution functions, and mean-square displacements are compared to experimental data, demonstrating that the force field accurately reproduces the structure and dynamics of silica sodalite with use of energy minimization, normal mode analysis, and molecular dynamics techniques.