Adsorption of 6-MHO on two indoor relevant surface materials: SiO2 and TiO2

Abstract

The compound 6-methyl-5-hepten-2-one (6-MHO) is a product of skin oil ozonolysis and is of significance in understanding the role of human occupants in the indoor environment. We present a joint computational and experimental study investigating the adsorption of 6-MHO on two model indoor relevant surfaces, SiO₂, a model for a glass window, and TiO₂, a component of paint and self-cleaning surfaces. Our classical force field-based molecular dynamics, ab initio molecular dynamics simulations, and FTIR absorption spectra indicate 6-MHO can adsorb on to both of these surfaces via hydrogen and π-hydrogen bonds and is quite stable due to the linear geometry of 6-MHO. Detailed analysis of 6-MHO on the SiO₂ surface shows that relative humidity does not impact surface adsorption and adsorbed water does not displace 6-MHO from the hydroxylated SiO₂ surface. Additionally, the desorption kinetics of 6-MHO from the hydroxylated SiO₂ surface is compared to other compounds found in indoor environments and 6-MHO is shown to desorb with a first order rate constant that is approximately four times slower than that of limonene, but six times faster than that of carvone. In addition, our joint results indicate 6-MHO forms a stronger interaction with the TiO₂ surface compared to the SiO₂ surface. This study suggests that skin oil ozonolysis products can partition to indoor surfaces leading to the formation of organic films.