Lipid-containing surfactant films on ocean and lake surfaces as well as on aqueous atmospheric aerosols affect a wide range of important processes, from water evaporation and condensation to light scattering to heterogeneous chemistry. It is commonly assumed that atmospheric oxidation, leading to polar products, increases the hydrophilicity of lipid coatings and results in higher water uptake. Using molecular dynamics (MD) simulations, we studied Langmuir monolayers of phospholipids, fatty acids and long-chain alcohols to obtain atomistic level insight into the intermolecular interactions and structural characteristics as a function of surface density, and to study the changes triggered by oxidation. MD simulations reveal that structural changes in the monolayer depend on the spatial density of oxidized functional groups, and may include effects such as transient accumulation of volatile oxidation products or orientational reversal of oxidized chains. Implications for the hydrophilicity of oxidized lipid films will be discussed.

Structural changes and stability of oxidized lipid monolayers: Insight from atomistic molecular dynamics simulations

245th National Meeting (2013)

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