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Comparison of charged sheets and corrected 3D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent molecules.
- Source :
- Journal of Chemical Physics; 6/1/2000, Vol. 112 Issue 21, p9253, 5p
- Publication Year :
- 2000
-
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. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Subjects :
- INTERMOLECULAR forces
ELECTROLYTES
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 112
- Issue :
- 21
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 4410731
- Full Text :
- https://doi.org/10.1063/1.481546