Sorption and Desorption of Hydrogen, Water, Ion and Particles on/from Solid/Gas and Solid/Liquid Interfaces by Quantum Chemistry

S. Nagasaki
Department of Quantum Engineering and Systems Science
The University of Tokyo

We evaluate the charge distribution on the surface of a model cluster of layered silicate and the binding forces between the model cluster surface and water molecules with semi-empirical molecular orbital calculation code (MOPAC). It is found that the negative charge is not localized on the oxygen atoms of the model cluster surface. We calculate the binding forces acting on the water molecules in model cluster-water system and compare them with the binding forces of solid and liquid phases of water. We qualitatively discuss the binding force acting on the water xmolecule directly sorbed on the model cluster surface and the binding force acting on the water molecule which is not sorbed on the model cluster surface.

  1. S. Nagasaki, Y. Umemura, M. Todoriki, S. Tanaka, A. Suzuki, "Binding Force between Clay Mineral and Water Molecules by Semi-Empirical Molecular Orbital Calculation", Material Research Society Symposium Proceedings, Vol. 506, pp.423-430 (1998).