title: Adsorption of Organic Molecules on Kaolinite from the Exchange-Hole Dipole Moment Dispersion Model.
abstract: Intermolecular interactions between organic molecules and clay minerals are important in a wide range of chemical applications, ranging from oil-sands petroleum extraction to environmental chemistry and catalysis. The binding energies between each of benzene, n-hexane, pyridine, 2-propanol, and water and the kaolinite surface are calculated using density functional theory with the exchange-hole dipole moment dispersion model. The dominant noncovalent interactions are found to be hydrogen bonding for pyridine, 2-propanol, and water, OH-π interactions for benzene, and CH-O interactions for n-hexane. All molecules considered are more strongly bound to the hydrophilic alumina face, rather than the hydrophobic siloxane face, of kaolinte.
authors.affiliation: Chemistry and Chemical Biology, School of Natural Sciences, University of California , Merced, 5200 North Lake Road, Merced, California 95343, United States.
authors.forename: Erin R
authors.initials: ER
authors.lastname: Johnson
authors.affiliation: Chemistry and Chemical Biology, School of Natural Sciences, University of California , Merced, 5200 North Lake Road, Merced, California 95343, United States.
authors.forename: Alberto
authors.initials: A
authors.lastname: Otero-de-la-Roza