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

C. Toubin, S. Picaud, P. N. M. Hoang (), C. Girardet and R. M. Lynden-Bell
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C. Toubin: Laboratoire de Physique Moléculaire – UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, 25030 Besançon Cedex, France
S. Picaud: Laboratoire de Physique Moléculaire – UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, 25030 Besançon Cedex, France
P. N. M. Hoang: Laboratoire de Physique Moléculaire – UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, 25030 Besançon Cedex, France
C. Girardet: Laboratoire de Physique Moléculaire – UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, 25030 Besançon Cedex, France
R. M. Lynden-Bell: Atomistic Simulation Group, School of Mathematics and Physics, Queen's University of Belfast BT7 1NN, UK

Surface Review and Letters (SRL), 1999, vol. 06, issue 06, 1265-1274

Abstract: We have determined the free energy profiles for some pollutant molecules (HCl, HOCl andCO2) 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.

Date: 1999
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DOI: 10.1142/S0218625X99001426

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