Comparison of charged sheets and corrected 3D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent molecules
- 1 June 2000
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 112 (21) , 9253-9257
- https://doi.org/10.1063/1.481546
Abstract
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.Keywords
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