Modelling zeolites

A case study by Sam Watts and Rowan Hanson, Cardiff University. We gratefully acknowledge support from CCP5 for this work.

Welcome! These tutorials are designed to help you learn more about QM/MM methods in their application for zeolite modelling.

Throughout the calculations included in the tutorials, where described forcefields have been taken from the following paper:

Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 2. Aluminosilicates

Contents:

• Cluster formation, Single-point energies & Optimizations
  • Obtaining crystals
  • 1. Setting up the QM/MM embedded-cluster
  • 2. Conversion to zeolite
  • 3. Single-point energy calculation of the silicate
  • 4. Single-point energy calculation of the zeolite
  • 5. Optimization of silicate
  • 6. Optimization of zeolite
• Ionisation potentials & Deprotonation energy
  • 7. Ionisation Potential of silicate
  • 8. Ionisation Potential of zeolite
  • 9. Deprotonation Energy of zeolite
• Methanol adsorption & Vibrational frequencies
  • 10. Methanol adsorption onto zeolite structure
  • 11. Vibrational frequencies of free and adsorbed methanol