biostudies-literatureFang YAlfred P. Sloan Foundation2906-2914https://www.ebi.ac.uk/biostudies/studies/S-EPMC6428143biostudies-literatureUnknown10(10)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 Chemical scienceA molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO₂.PMC6428143G-2017-9796G-2017-9692Fang YTobias DJLakey PSJMcDonald ATShrestha MGrassian VHRiahi SShiraiwa MfalseA molecular picture of surface interactions of organic compounds on prevalent indoor surfaces: limonene adsorption on SiO₂.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 2019-01-01T00:00:00Z2019 Mar2025-04-04T09:08:29.212Z2019-06-06T21:01:28ZS-EPMC64281433099686810.1039/c8sc05560b