Crozier, Paul S.; Rowley, Richard L.; Spohr, Eckhard; Henderson, Douglas:

Comparison of charged sheets and corrected 3D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent molecules

In: Journal of chemical physics, Jg. 112 (2000) ; Nr. 21, S. 9253–9257
ISSN: 0021-9606
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
Two methods of calculating long-range intermolecular potentials are compared for an approximately 3 M aqueous electrolyte solution confined between two charged surfaces. We investigate the ionic density profiles using the charged-sheets method and the corrected three-dimensional (3D) Ewald method at two different system sizes and also compare the Coulomb forces directly. The corrected 3D Ewald method is recommended for the calculation of long-range potentials in systems of this nature because it is less system size dependent than the charged-sheets method and the resultant forces are more consistent with periodic boundaries. However, the charged-sheets method for estimating long-range potentials in Coulombic systems may be useful for certain applications, and the corrected 3D Ewald method also shows some system size dependence.