Layered Mineral Structures and their Application in Advanced Technologies
This volume covers the topics related to the 13th EMU School ‘Layered Mineral Structures and their Application in Advanced Technologies’. All of the selected topics, the school, and this volume are thus aimed at providing an in-depth knowledge of the complex field of layered materials, with an attempt to address several fundamental aspects, which range from crystal chemistry and structure to layer packing disorder, from surface properties to the description of the most advanced experimental techniques useful in the characterization of layered materials. Layered materials, because of their particular atomic arrangement, are commonly characterized by physical and chemical properties of great interest in numerous technological and environmental processes and applications, as better detailed in the body of this volume. Most of these properties play a significant role in Earth sciences, environmental sciences, technology, biotechnology, material sciences and many other scientific areas. The surface properties of layered materials control important interaction processes, such as coagulation, aggregation, sedimentation, filtration, catalysis and ionic transport in porous media. Layered minerals also control many aspects of Earth's rheology, i.e. the movement of geological masses, at least as far down as the lower crust. Given this frameset, it should be no surprise that the extremely large field of investigation of these materials can, and in most of the cases must, be approached from several different viewpoints. However, providing full coverage of the immense literature devoted to all the topics above may be impractical, if not impossible.
Applications of computational atomistic methods to phyllosilicates
Published:January 01, 2011
C. Ignacio Sainz-Díaz, 2011. "Applications of computational atomistic methods to phyllosilicates", Layered Mineral Structures and their Application in Advanced Technologies, M.F. Brigatti, A. Mottana
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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 force fields, 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 spectroscoic properties, reactivity, surface interactions, adsorption of organic molecules and water interactions.