Abstract
ABSTRACTIn the present work, molecular dynamics simulations on following extractants: tri-n-butyl phosphate, tri-octyloamine and 1-decyl-imidazole were carried out in water, chloroform and at water/organic interface. Simulations predicted strong adsorption and orientation preference of extractants at the interface area as well as formation of the complexes. The density and interface profiles, interactions and adsorption were studied to check the possibility of the selection of the most efficient extractant. However, the analysis of computational results did not lead to the unequivocal selection of the best extractant. Despite that, we present that molecular dynamics simulations provide valuable information for the description of extraction processes.
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