Investigation of lipid Langmuir monolayers interacting with atmospheric oxidants and pollutants by molecular simulations

Abstract:
The project aims at investigation of fundamental physical and chemical processes occurring at aqueous-air interfaces in the presence of organic surfactant layer, in particular those relevant in the atmosphere (aqueous aerosols, cloud droplets) and environment (ocean and fresh water reservoir surfaces) or important for human health (alveolar surfaces in lungs). State-of-theart methods of computational chemistry will be used to study structural and dynamical properties of lipid films comprised of different components (fatty acids, phospholipids etc.) in various combinations as well as their changes due to oxidation and interaction with impurities and atmospheric pollutants. The goal is to gain systematic knowledge, at a molecular level, relevant for naturally occurring complex systems. Our computational investigation will be carried out in a close collaboration with several theoretical and experimental laboratories abroad.