Molecular Dynamics Simulations of the Interactions of Organic Compounds at Indoor Relevant Surfaces.

Abstract

With markedly different reaction conditions compared to the chemistry of the outside atmosphere, indoor air chemistry poses new challenges to the scientific community that require combined experimental and computational efforts. Here, we review molecular dynamics simulations that have contributed to the mechanistic understanding of the complex dynamics of organic compounds at indoor surfaces and their interplay with experiments and indoor air models. We highlight the rich interactions between volatile organic compounds and silica and titanium dioxide surfaces, serving as proxies for glasses and paints, as well as the dynamics of skin oil lipids and their oxidation products, which sensitively affect the quality of indoor air in crowded environments. As the studies we review here are pioneering in the rapidly emerging field of indoor chemistry, we provide suggestions for increasing the potentially important role that molecular simulations can continue to play.