EMU Volume 11 – Chapter 5

Chapter 5: Applications of computational atomistic methods to phyllosilicates

C. Ignacio Sainz-Díaz

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A review of the main computational methods applied to layered silicates and other oxides is described from an atomistic point of view. Every macroscopic phenomenon is the result of a complex junction of many nanoscopic phenomena based on interactions between atoms and molecules. Different methods are presented below in order of theory-level complexity, starting from methods of experimental data analysis including simulated annealing methods. Several classic mechanics forcefields, based on empirical interatomic potentials, are presented. More sophisticated methods based on quantum mechanics are described, applying molecular cluster models and crystal periodic systems. Molecular dynamics simulations are also included. Applications of all these methods to the study of phyllosilicates and layered oxides are reviewed, focusing on structural, crystallographic and spectroscopic properties, reactivity, surface interactions, adsorption of organic molecules and water interactions.

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