Molecular simulations of the transport of molecules across the liquid/vapor interface of water

This review provides a perspective on molecular-scale simulations. First, computational methods commonly used in studies of aqueous interfaces are covered including functional forms of the molecular interaction potentials, descriptions of the simulation methodologies, and descriptions of the molecular models of the interface. Second, results of simulations of select properties of the air/water interface and properties of molecular interactions at interfaces are discussed. Finally, an overview of modeling approaches to the macroscopic process of uptake is given. Specifically, a detailed description of the uptake process in flow tube experiments with the help of fluid dyamics calculations toward critical comparison between the uptake experiments and the molecular simulations is presented.