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An overview of the variety of processes induced by the aluminum cation interacting with carboxyl and carboxylate groups is given by means of quantum chemical density functional theory (DFT) calculations. Different hydration states of Al 3+ ranging from the hexaaquo complex down to the unhydrated cation and direct/indirect bonding with the polar groups are considered. The calculations reflect...
Molecular dynamics simulations have been performed by means of density functional theory with tight binding (DFTB) in order to describe the structure and the energetic stability of water bridges in humic substances (HS) model. This model is constructed from two parallel aliphatic chains geometrically restrained on one end and terminated with a carboxyl group on the other to supply the structural pattern...
Wettability of two (001) basal kaolinite surfaces (tetrahedral and octahedral) was investigated by means of force-field molecular dynamics simulation. Water nanodroplets were deposited on the surfaces and microscopic contact angle was determined from a droplet profile. In case of the octahedral surface the nanodroplet was spread on the surface forming an incomplete monomolecular layer. Multiple, relatively...
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