A molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO₂.

ABSTRACT: Indoor surfaces are often coated with organic compounds yet a molecular understanding of what drives these interactions is poorly understood. Herein, the adsorption and desorption of limonene, an organic compound found in indoor environments, on hydroxylated silica (SiO₂) surfaces, used to mimic indoor glass surfaces, is investigated by combining vibrational spectroscopy, atomistic computer simulations and kinetic modeling. Infrared spectroscopy shows the interaction involves hydrogen-bonding between limonene and surface O-H groups. Atomistic molecular dynamics (MD) simulations confirm the existence of π-hydrogen bonding interactions, with one or two hydrogen bonds between the silica O-H groups and the carbon-carbon double bonds, roughly one third of the time. The concentration

SUBMITTER: Fang Y 

PROVIDER: S-EPMC6428143 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature