A combination of Monte Carlo and molecular dynamics simulations was carried out to investigate the effect of 1-octanol surface coverage on the interfacial partitioning and behavior of polyaromatic hydrocarbons. Also, how the surface coverage of 1-octanol is related to its gas-phase density was examined. It was found that 1-octanol partitioned sparsely, preferring to lie flat at the water surface at low gas-phase concentrations. As the gas-phase concentration increased, the 1-octanol surface coverage increased rapidly, and it oriented more perpendicular to the water surface. The interfacial partitioning of polyaromatic hydrocarbons was enhanced significantly for larger ones, such as naphthalene and anthracene, when 1-octanol was present at the air−water interface, but benzene had a similar portioning for both cases. Naphthalene preferred to lie flat on the bare water surface, but with 1-octanol present, it oriented fairly perpendicular to the surface when close to the water surface and parallel to the surface when at the interface of 1-octanol and air.
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Wick et al. (2010) studied this question.
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