TRANSFER OF A POLLUTANT MOLECULE THROUGH A WATER FILM SUPPORTED BY MgO(100): FREE ENERGY PROFILES

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Abstract
We have determined the free energy profiles for some pollutant molecules (HCl, HOCl and CO 2) entering and crossing a water film supported on a MgO substrate. This was done by using atomistic simulation with models for the pollutant–water, water–water, water–substrate and pollutant–substrate intermolecular potentials. Our aim is to establish these profiles in order to provide a foundation for the understanding of the kinetic processes of pollution on a water-covered surface. We show that the water–substrate interface gives rise to two mimima in the free energy profiles and influence strongly the transfer process.