Application of Monte Carlo Methods to Structure Simulation

3 Application of Monte Carlo Methods to Structure Simulation 

4 Application of Pair-potential Methods to the Stndy of Snrfaces 

Modelling the external surface structure of open framework solids is an area of much current interest. The surface structure is highly relevant in processes of crystal growth and in adsorption and catalysis. In the first process, the surface represents the site of attachment of species from solution, whereas in catalysis there is evidence that appreciable catalysis can take place at the external pore 

In fact, surfaces are only one kind of defect that can occur in the structures of microporous frameworks. Others include twin planes and stacking faults, dislocations and isolated defects such as substituting cations or hydroxyl nests (where an absent framework silicon is replaced by four protons, giving a cluster of four SiOH silanols). For many structures of this kind, defect energies and structures can be simulated by methods based on pair potentials, if suitable 

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