Computer Modelling of Microporous Materials

Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the discovery of the versatile and exciting ranges of mesoporous materials.

Computational methods have a long and successful history of application in solid state and materials science, where they are indeed established tools in modelling structural and dynamic properties of the bulk and surfaces of solids; and where they are playing an increasingly important role in understanding reactivity. Their application to zeolite science developed strongly in the 1980's, with the initial successes in modelling structure and sorption, and with emerging capability in quantum mechanical methods. The field was reviewed over ten years, since then there have been major developments in techniques and of course the power of the available hardware, which have promoted a whole range of new applications to real complex problems in the science of microporous materials. Computer Modelling of Microporous Materials aims to summarise and illustrate the current capabilities of atomistic computer modelling methods in this growing field.

1.Static Lattice Modelling and Structure Prediction of Micro- and Meso-Porous Materials

2.Adsorption Phenomena in Microporous Materials

3.Dynamics of Sorbed Molecules in Zeolites

4.Monte Carlo Simulations of Diffusion and Reactions in Zeolites

5.Plane Wave Pseudopotential Modelling Studies of Zeolites

6.Reaction Mechanisms in Solid Acid Catalysts

7.Structure and Reactivity of Metal Ion Species in High Silica Zeolites

8.Template Host Interaction and Template Design

9.The Interplay of Experiment and Simulation in Zeolite Science