Chapter 9 - The interplay of simulation and experiment in zeolite science

Abstract

This chapter discusses the interaction between simulation and experiment in zeolite science. Four broad areas of application are characterization, structural simulation, physisorption, and electronic-property simulation. The intrinsic complexity of zeolitic materials is a product of their often-low symmetry and their large unit cells, and may also be compounded at the atomic level by the presence of features such as stacking faults and local disorder. Powder diffraction studies of zeolite materials must draw upon optimal experimental resources such as synchrotron radiation sources. Additional structural probes are also used. The ongoing enumeration and accumulation of knowledge on two-dimensional three-connected and three-dimensional four-connected nets provide an additional source of theoretical models. A particular advantage of computational methods is the ability to closely couple the calculation of the experimental consequences of the model with the manipulation of the model. Static simulation methods yield both structural and energetic information, resulting in interest in their use in understanding the thermodynamic stability of zeolitic structures.It is possible to use static simulation methods to obtain the free energy of zeolitic systems using harmonic model. Automating computational model building is based on a variety of global optimization schemes including simulated annealing and genetic algorithms. Applications to microporous materials include the solution of novel structures. The simulation of the sorption of guest molecules within zeolitic materials continues to receive attention. The interaction of guest molecules and zeolite host structures is dynamic, and experiment and simulation have long sought to provide a description of the kinetics of such systems.