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NARROW
GeoRef Subject
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elements, isotopes
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hydrogen (1)
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minerals
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silicates
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sheet silicates
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clay minerals
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beidellite (1)
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hectorite (1)
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kaolinite (1)
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montmorillonite (2)
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smectite (1)
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vermiculite (2)
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illite (2)
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Primary terms
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clay mineralogy (1)
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crystal chemistry (2)
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crystal structure (2)
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geochemistry (2)
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hydrogen (1)
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pollution (1)
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Adsorption of 5-aminosalicylic acid on kaolinite surfaces at a molecular level
STABILITY OF THE HYDRONIUM CATION IN THE STRUCTURE OF ILLITE
Interaction of methane hydrate complexes with smectites: Experimental results compared to molecular models
Interlayer water molecules in organocation-exchanged vermiculite and montmorillonite: A case study of tetramethylammonium
STRUCTURE DETERMINATION OF TRIMETHYLSULFOXONIUM-EXCHANGED VERMICULITE
Cation arrangement in the octahedral and tetrahedral sheets of cis- vacant polymorph of dioctahedral 2:1 phyllosilicates by quantum mechanical calculations
Applications of computational atomistic methods to phyllosilicates
Abstract 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.