Accommodation of ethanol, acetone and benzaldehyde by the liquid-vapor interface of water: A molecular dynamics study

In the atmosphere, the interaction of volatile organic compounds (VOCs) with liquid droplets is still poorly understood, but it must be included in atmospheric models for a better description of the atmospheric (tropospheric and stratospheric) chemistry. In this study, we have used molecular dynamics simulations to examine the insertion of three VOCs (ethanol, acetone and benzaldehyde) into the liquid-vapor interface of water (using the SPC/E water model). Our results are in agreement with the theoretical studies available in the literature. At 298 and 273 K, we have calculated theoretical mass accommodation coefficients from the Gibbs free energy profiles corresponding to the insertion of each VOC into the water interface. These calculations lead to a theoretical mass accommodation coefficient equal to 1.0 for each examined VOC at both temperatures.