intermolecular potential, electrolyte solution, ionic density profiles, charged-sheets
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.
Original Publication Citation
P.S. Crozier, R.L. Rowley, E. Spohr, and D. Henderson, â€œComparison of charged sheets and corrected 3-D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent moleculesâ€, J. Chem. Phys. 112, 9253 (2)
BYU ScholarsArchive Citation
Rowley, Richard L.; Crozier, Paul S.; Spoht, Eckhard; and Henderson, Douglas, "Comparison of charged sheets and corrected 3-D Ewald calculations of long-range forces in slab geometry electrolyte systems with solvent molecules" (2000). All Faculty Publications. 596.
Ira A. Fulton College of Engineering and Technology
© 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at http://link.aip.org/link/?JCPSA6/118/5474/1
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