Molecular dynamics simulation of a water/metal interface
In: Chemical physics letters, Jg. 123 (1986) ; Nr. 3, S. 218-221
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
First results of a molecular dynamics study of a water/metal interface, lasting 3.3 ps at an average temperature of 294 K, are reported. The basic periodic box contains 216 water molecules and a crystal slab of 550 platinum atoms with ?? surface planes. A combination of a Lennard-Jones potential between centers of mass and Coulomb potential arising from dielectric interactions of the water charge distribution with the metal is employed for the water-wall interaction, the ST2 model for the water-water, and nearest-neighbour harmonic potential for the platinum-platinum interactions. Considerable adsorption at the interface together with a drastic change of the water structure is observed.