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- W4205702960 endingPage "423" @default.
- W4205702960 startingPage "403" @default.
- W4205702960 abstract "Phyllosilicates are abundant minerals in Earth and other planets. They have a nanometric interlayer space accessible to water molecules and other compounds. This interlayer space represents about 90% of the mineral total surface yielding a high adsorption capacity. These properties make phyllosilicates suitable for environmental applications, such as the retention of organics residues in soils, or their use as nanocarriers for controlled release of pharmaceutical drugs. However, it is difficult to know how the molecular structure of these organo-silicate nanocomposites is. In several cases, experimental investigations are difficult to interpret, showing sometimes discrepancies. Then, theoretical chemistry methods and molecular modelling simulations are useful tools to improve the understanding of these experimental behaviours. Besides, the intermolecular interactions are important for surface adsorption. Some examples of organic molecules with pharmaceutical interest confined in layered, fibrous, and tubular phyllosilicates will be showed, along with experimental and theoretical calculations results of several surfactants and pharmaceutical drugs by using force fields based on empirical interatomic potentials and quantum mechanics methods based on density functional theory (DFT) level calculations along with molecular dynamics simulations." @default.
- W4205702960 created "2022-01-26" @default.
- W4205702960 creator A5056817675 @default.
- W4205702960 creator A5085634976 @default.
- W4205702960 date "2022-01-01" @default.
- W4205702960 modified "2023-09-25" @default.
- W4205702960 title "Clay minerals as filters of drug compounds for green chemistry applications" @default.
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