Abstract:<p>A number of experimental studies have evaluated the potential of
hydrophobic high-silica zeolites for the adsorptive removal of emerging organic
contaminants, such as pharmaceuticals and personal care products, from water.
Despite the widespread use of molecular modelling techniques in various other fields
of zeolite science, the adsorption of pharmaceuticals and related pollutants
has hardly been studied computationally. In this work, inexpensive molecular
simulations using a literature force field (… Show more
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