AVS 50th International Symposium
    Electrochemistry and Fluid Solid Interfaces Tuesday Sessions
       Session EC+SS-TuM

Paper EC+SS-TuM10
Water-Graphite Interaction and the Behavior of Water near Graphite Surface

Tuesday, November 4, 2003, 11:20 am, Room 326

Session: Water at Interfaces I: Structure and Electrochemistry
Presenter: A.J. Pertsin, Universität Heidelberg, Germany
Authors: M. Grunze, Universität Heidelberg, Germany
A.J. Pertsin, Universität Heidelberg, Germany
Correspondent: Click to Email
A new, orientation-dependent water-graphite potential, which reproduces MP2-level quantum chemistry calculation results for the water-graphite complex, is suggested. The potential is used in grand canonical Monte Carlo simulations of the behavior of water confined between graphite surfaces. Comparative simulations using an isotropic potential are made to see the manifestations of the orienting effect of the water-graphite interaction in the structural and thermodynamic properties of the interfacial region. The shear behavior of water confined between the graphite surfaces is also explored to gain a better understanding of the effect of water on the friction and wear of graphitic carbons.