Molecular dynamics study of water in contact with TiO 2 rutile-110, 100, 101, 001 and anatase-101, 001 surface We have carried out classical molecular dynamics of various surfaces of TiO2 with its interface with water. We report the geometrical features of the first and second monolayers of water using a Matsui Akaogi (MA) force field for the TiO2 surface and a flexible single point charge model for the water molecules. We show that the MA force field can be applied to surfaces other than Rutile-(110). It was found that water OH bond lengths, H-O-H bond angles and dipole moments do not vary due to the nature of the surface. However, their orientation within the first and second monolayers suggest that planar Rutile- (001) and Anatase-(001) surfaces may play an important role in not hindering removal of the products formed on these surfaces. Also, we discuss the effect of surface termination in order to explain the layering of water molecules throughout the simulation box.

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Topographical analysis of the molecular electrostatic potential (MESP) along a reaction path is employed for bringing out sequential electronic reorganizations for 1,3-dipolar cycloadditions of ethyne to fulminic acid as well as diazomethane. A simple and consistent set of rules for portraying electronic mechanisms of chemical reactions using the MESP topography is applied for this purpose. The MESP topography at each point on the concerted reaction path is associated with a classical electronic structure yielding a clear picture of the electronic reorganization along the reaction path.

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