<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 (DREIDING) were performed to study
the interaction of 21 emerging contaminants with two all-silica zeolites,
mordenite (MOR topology) and zeolite Y (FAU topology). The selection of adsorbents
and adsorbates was based on a previous experimental investigation of organic
contaminant removal using high-silica zeolites (Rossner et al., <i>Water Res.</i>
<b>2009</b>, <i>43</i>, 3787–3796). An analysis of the lowest-energy configurations revealed a good correspondence
between calculated interaction energies and experimentally measured removal
efficiencies (strong interaction – high removal), despite a number of inherent
simplifications. This indicates that such simulations could be used as a
screening tool to identify promising zeolites for adsorption-based pollutant
removal prior to experimental investigations. To illustrate the predictive
capabilities of the method, additional calculations were performed for
acetaminophen adsorption in 11 other zeolite frameworks, as neither mordenite
nor zeolite Y remove this pharmaceutical efficiently. Furthermore, the
lowest-energy configurations were analysed for selected adsorbent-adsorbate
combinations in order to explain the observed differences in affinity.</p>
Adsorption of Lower Alcohols from Water Solutions on High Silica Zeolites, Mesoporous MCM-41 and AlPO4-5
