Computational-chemical assessments of well characterised uniform catalysts

Abstract

The use of computer-simulation procedures to model the behaviour of zeolites and other well characterised, uniform catalysts is discussed. We describe the prediction of the location of solute molecules and the estimation of heats of adsorption by molecular mechanics (MM) procedures. In addition, the use of Monte Carlo (MC) and molecular dynamics (MD) techniques to study sorbates at high loadings is considered, together with the calculation of diffusion coefficients by MD. The assessment of the stability of known and hypothetical zeolites by lattice-simulation procedures is described and we explore the extension of the method to pillared clays. The possibility of modelling a catalytic reaction mechanism by quantum-mechanical procedures is also examined.